2-tert-butyl-4-chloro-1H-benzimidazole;2-tert-butyl-N-(cyclobutylmethyl)-N-methylbenzenesulfonamide;3-tert-butyl-N-(2-imidazol-1-ylethyl)benzamide;3-tert-butyl-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide;4-(3-tert-butylphenyl)-1-methylimidazole;3-(2-tert-butylphenyl)-5-methylpiperidine;(2S)-2-(2-tert-butylphenyl)piperidine;(2R)-2-(2-tert-butylphenyl)piperidine;[4-(2-tert-butylphenyl)sulfonyl-1-methylpiperazin-2-yl]methanol;2-tert-butyl-3H-pyrrole;methane

C170H274ClN19O9S3 — CID 158271898

IUPAC2-tert-butyl-4-chloro-1H-benzimidazole;2-tert-butyl-N-(cyclobutylmethyl)-N-methylbenzenesulfonamide;3-tert-butyl-N-(2-imidazol-1-ylethyl)benzamide;3-tert-butyl-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide;4-(3-tert-butylphenyl)-1-methylimidazole;3-(2-tert-butylphenyl)-5-methylpiperidine;(2S)-2-(2-tert-butylphenyl)piperidine;(2R)-2-(2-tert-butylphenyl)piperidine;[4-(2-tert-butylphenyl)sulfonyl-1-methylpiperazin-2-yl]methanol;2-tert-butyl-3H-pyrrole;methane
SMILESC.C.C.C.C.C.C.C.C.CC(C)(C)C1=NC=CC1.CC(C)(C)c1cccc(C(=O)NCCn2ccnc2)c1.CC(C)(C)c1ccccc1[C@@H]1CCCCN1.CC(C)(C)c1ccccc1[C@H]1CCCCN1.CC(C)(C)c1nc2c(Cl)cccc2[nH]1.CC1CNCC(c2ccccc2C(C)(C)C)C1.CN(CC1CCC1)S(=O)(=O)c1ccccc1C(C)(C)C.CN1CCC(CN(C)S(=O)(=O)c2ccccc2C(C)(C)C)C1.CN1CCN(S(=O)(=O)c2ccccc2C(C)(C)C)CC1CO.Cn1cnc(-c2cccc(C(C)(C)C)c2)c1.Cn1cncc1CCNC(=O)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C17H23N3O.C17H28N2O2S.C16H21N3O.C16H26N2O3S.C16H25NO2S.C16H25N.2C15H23N.C14H18N2.C11H13ClN2.C8H13N.9CH4/c1-17(2,3)14-7-5-6-13(10-14)16(21)19-9-8-15-11-18-12-20(15)4;1-17(2,3)15-8-6-7-9-16(15)22(20,21)19(5)13-14-10-11-18(4)12-14;1-16(2,3)14-6-4-5-13(11-14)15(20)18-8-10-19-9-7-17-12-19;1-16(2,3)14-7-5-6-8-15(14)22(20,21)18-10-9-17(4)13(11-18)12-19;1-16(2,3)14-10-5-6-11-15(14)20(18,19)17(4)12-13-8-7-9-13;1-12-9-13(11-17-10-12)14-7-5-6-8-15(14)16(2,3)4;2*1-15(2,3)13-9-5-4-8-12(13)14-10-6-7-11-16-14;1-14(2,3)12-7-5-6-11(8-12)13-9-16(4)10-15-13;1-11(2,3)10-13-8-6-4-5-7(12)9(8)14-10;1-8(2,3)7-5-4-6-9-7;;;;;;;;;/h5-7,10-12H,8-9H2,1-4H3,(H,19,21);6-9,14H,10-13H2,1-5H3;4-7,9,11-12H,8,10H2,1-3H3,(H,18,20);5-8,13,19H,9-12H2,1-4H3;5-6,10-11,13H,7-9,12H2,1-4H3;5-8,12-13,17H,9-11H2,1-4H3;2*4-5,8-9,14,16H,6-7,10-11H2,1-3H3;5-10H,1-4H3;4-6H,1-3H3,(H,13,14);4,6H,5H2,1-3H3;9*1H4/t;;;;;;2*14-;;;;;;;;;;;;/m......10............/s1
InChIKeyGJDFKADJTCDRQT-WRYMDXCVSA-N
MW2859.84 g/mol
LogP38.85
Rot. Bonds23

About 2-tert-butyl-4-chloro-1H-benzimidazole;2-tert-butyl-N-(cyclobutylmethyl)-N-methylbenzenesulfonamide;3-tert-butyl-N-(2-imidazol-1-ylethyl)benzamide;3-tert-butyl-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide;4-(3-tert-butylphenyl)-1-methylimidazole;3-(2-tert-butylphenyl)-5-methylpiperidine;(2S)-2-(2-tert-butylphenyl)piperidine;(2R)-2-(2-tert-butylphenyl)piperidine;[4-(2-tert-butylphenyl)sulfonyl-1-methylpiperazin-2-yl]methanol;2-tert-butyl-3H-pyrrole;methane

2-tert-butyl-4-chloro-1H-benzimidazole;2-tert-butyl-N-(cyclobutylmethyl)-N-methylbenzenesulfonamide;3-tert-butyl-N-(2-imidazol-1-ylethyl)benzamide;3-tert-butyl-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide;4-(3-tert-butylphenyl)-1-methylimidazole;3-(2-tert-butylphenyl)-5-methylpiperidine;(2S)-2-(2-tert-butylphenyl)piperidine;(2R)-2-(2-tert-butylphenyl)piperidine;[4-(2-tert-butylphenyl)sulfonyl-1-methylpiperazin-2-yl]methanol;2-tert-butyl-3H-pyrrole;methane (PubChem CID 158271898) has the molecular formula C170H274ClN19O9S3 and a molecular weight of 2859.84 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-1H-benzimidazole;2-tert-butyl-N-(cyclobutylmethyl)-N-methylbenzenesulfonamide;3-tert-butyl-N-(2-imidazol-1-ylethyl)benzamide;3-tert-butyl-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide;4-(3-tert-butylphenyl)-1-methylimidazole;3-(2-tert-butylphenyl)-5-methylpiperidine;(2S)-2-(2-tert-butylphenyl)piperidine;(2R)-2-(2-tert-butylphenyl)piperidine;[4-(2-tert-butylphenyl)sulfonyl-1-methylpiperazin-2-yl]methanol;2-tert-butyl-3H-pyrrole;methane.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-1H-benzimidazole;2-tert-butyl-N-(cyclobutylmethyl)-N-methylbenzenesulfonamide;3-tert-butyl-N-(2-imidazol-1-ylethyl)benzamide;3-tert-butyl-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide;4-(3-tert-butylphenyl)-1-methylimidazole;3-(2-tert-butylphenyl)-5-methylpiperidine;(2S)-2-(2-tert-butylphenyl)piperidine;(2R)-2-(2-tert-butylphenyl)piperidine;[4-(2-tert-butylphenyl)sulfonyl-1-methylpiperazin-2-yl]methanol;2-tert-butyl-3H-pyrrole;methane
PubChem CID158271898
Molecular FormulaC170H274ClN19O9S3
Molecular Weight2859.84 g/mol
Exact Mass2857.04
IUPAC Name2-tert-butyl-4-chloro-1H-benzimidazole;2-tert-butyl-N-(cyclobutylmethyl)-N-methylbenzenesulfonamide;3-tert-butyl-N-(2-imidazol-1-ylethyl)benzamide;3-tert-butyl-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide;4-(3-tert-butylphenyl)-1-methylimidazole;3-(2-tert-butylphenyl)-5-methylpiperidine;(2S)-2-(2-tert-butylphenyl)piperidine;(2R)-2-(2-tert-butylphenyl)piperidine;[4-(2-tert-butylphenyl)sulfonyl-1-methylpiperazin-2-yl]methanol;2-tert-butyl-3H-pyrrole;methane
SMILESC.C.C.C.C.C.C.C.C.CC(C)(C)C1=NC=CC1.CC(C)(C)c1cccc(C(=O)NCCn2ccnc2)c1.CC(C)(C)c1ccccc1[C@@H]1CCCCN1.CC(C)(C)c1ccccc1[C@H]1CCCCN1.CC(C)(C)c1nc2c(Cl)cccc2[nH]1.CC1CNCC(c2ccccc2C(C)(C)C)C1.CN(CC1CCC1)S(=O)(=O)c1ccccc1C(C)(C)C.CN1CCC(CN(C)S(=O)(=O)c2ccccc2C(C)(C)C)C1.CN1CCN(S(=O)(=O)c2ccccc2C(C)(C)C)CC1CO.Cn1cnc(-c2cccc(C(C)(C)C)c2)c1.Cn1cncc1CCNC(=O)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C17H23N3O.C17H28N2O2S.C16H21N3O.C16H26N2O3S.C16H25NO2S.C16H25N.2C15H23N.C14H18N2.C11H13ClN2.C8H13N.9CH4/c1-17(2,3)14-7-5-6-13(10-14)16(21)19-9-8-15-11-18-12-20(15)4;1-17(2,3)15-8-6-7-9-16(15)22(20,21)19(5)13-14-10-11-18(4)12-14;1-16(2,3)14-6-4-5-13(11-14)15(20)18-8-10-19-9-7-17-12-19;1-16(2,3)14-7-5-6-8-15(14)22(20,21)18-10-9-17(4)13(11-18)12-19;1-16(2,3)14-10-5-6-11-15(14)20(18,19)17(4)12-13-8-7-9-13;1-12-9-13(11-17-10-12)14-7-5-6-8-15(14)16(2,3)4;2*1-15(2,3)13-9-5-4-8-12(13)14-10-6-7-11-16-14;1-14(2,3)12-7-5-6-11(8-12)13-9-16(4)10-15-13;1-11(2,3)10-13-8-6-4-5-7(12)9(8)14-10;1-8(2,3)7-5-4-6-9-7;;;;;;;;;/h5-7,10-12H,8-9H2,1-4H3,(H,19,21);6-9,14H,10-13H2,1-5H3;4-7,9,11-12H,8,10H2,1-3H3,(H,18,20);5-8,13,19H,9-12H2,1-4H3;5-6,10-11,13H,7-9,12H2,1-4H3;5-8,12-13,17H,9-11H2,1-4H3;2*4-5,8-9,14,16H,6-7,10-11H2,1-3H3;5-10H,1-4H3;4-6H,1-3H3,(H,13,14);4,6H,5H2,1-3H3;9*1H4/t;;;;;;2*14-;;;;;;;;;;;;/m......10............/s1
InChIKeyGJDFKADJTCDRQT-WRYMDXCVSA-N
XLogP38.85
TPSA327.64 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002859.84
LogP ≤ 538.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Analyze 2-tert-butyl-4-chloro-1H-benzimidazole;2-tert-butyl-N-(cyclobutylmethyl)-N-methylbenzenesulfonamide;3-tert-butyl-N-(2-imidazol-1-ylethyl)benzamide;3-tert-butyl-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide;4-(3-tert-butylphenyl)-1-methylimidazole;3-(2-tert-butylphenyl)-5-methylpiperidine;(2S)-2-(2-tert-butylphenyl)piperidine;(2R)-2-(2-tert-butylphenyl)piperidine;[4-(2-tert-butylphenyl)sulfonyl-1-methylpiperazin-2-yl]methanol;2-tert-butyl-3H-pyrrole;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-1H-benzimidazole;2-tert-butyl-N-(cyclobutylmethyl)-N-methylbenzenesulfonamide;3-tert-butyl-N-(2-imidazol-1-ylethyl)benzamide;3-tert-butyl-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide;4-(3-tert-butylphenyl)-1-methylimidazole;3-(2-tert-butylphenyl)-5-methylpiperidine;(2S)-2-(2-tert-butylphenyl)piperidine;(2R)-2-(2-tert-butylphenyl)piperidine;[4-(2-tert-butylphenyl)sulfonyl-1-methylpiperazin-2-yl]methanol;2-tert-butyl-3H-pyrrole;methane?
The IUPAC name of 2-tert-butyl-4-chloro-1H-benzimidazole;2-tert-butyl-N-(cyclobutylmethyl)-N-methylbenzenesulfonamide;3-tert-butyl-N-(2-imidazol-1-ylethyl)benzamide;3-tert-butyl-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide;4-(3-tert-butylphenyl)-1-methylimidazole;3-(2-tert-butylphenyl)-5-methylpiperidine;(2S)-2-(2-tert-butylphenyl)piperidine;(2R)-2-(2-tert-butylphenyl)piperidine;[4-(2-tert-butylphenyl)sulfonyl-1-methylpiperazin-2-yl]methanol;2-tert-butyl-3H-pyrrole;methane (CID 158271898) is 2-tert-butyl-4-chloro-1H-benzimidazole;2-tert-butyl-N-(cyclobutylmethyl)-N-methylbenzenesulfonamide;3-tert-butyl-N-(2-imidazol-1-ylethyl)benzamide;3-tert-butyl-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide;4-(3-tert-butylphenyl)-1-methylimidazole;3-(2-tert-butylphenyl)-5-methylpiperidine;(2S)-2-(2-tert-butylphenyl)piperidine;(2R)-2-(2-tert-butylphenyl)piperidine;[4-(2-tert-butylphenyl)sulfonyl-1-methylpiperazin-2-yl]methanol;2-tert-butyl-3H-pyrrole;methane.
What is the SMILES notation for 2-tert-butyl-4-chloro-1H-benzimidazole;2-tert-butyl-N-(cyclobutylmethyl)-N-methylbenzenesulfonamide;3-tert-butyl-N-(2-imidazol-1-ylethyl)benzamide;3-tert-butyl-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide;4-(3-tert-butylphenyl)-1-methylimidazole;3-(2-tert-butylphenyl)-5-methylpiperidine;(2S)-2-(2-tert-butylphenyl)piperidine;(2R)-2-(2-tert-butylphenyl)piperidine;[4-(2-tert-butylphenyl)sulfonyl-1-methylpiperazin-2-yl]methanol;2-tert-butyl-3H-pyrrole;methane?
The canonical SMILES for 2-tert-butyl-4-chloro-1H-benzimidazole;2-tert-butyl-N-(cyclobutylmethyl)-N-methylbenzenesulfonamide;3-tert-butyl-N-(2-imidazol-1-ylethyl)benzamide;3-tert-butyl-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide;4-(3-tert-butylphenyl)-1-methylimidazole;3-(2-tert-butylphenyl)-5-methylpiperidine;(2S)-2-(2-tert-butylphenyl)piperidine;(2R)-2-(2-tert-butylphenyl)piperidine;[4-(2-tert-butylphenyl)sulfonyl-1-methylpiperazin-2-yl]methanol;2-tert-butyl-3H-pyrrole;methane is C.C.C.C.C.C.C.C.C.CC(C)(C)C1=NC=CC1.CC(C)(C)c1cccc(C(=O)NCCn2ccnc2)c1.CC(C)(C)c1ccccc1[C@@H]1CCCCN1.CC(C)(C)c1ccccc1[C@H]1CCCCN1.CC(C)(C)c1nc2c(Cl)cccc2[nH]1.CC1CNCC(c2ccccc2C(C)(C)C)C1.CN(CC1CCC1)S(=O)(=O)c1ccccc1C(C)(C)C.CN1CCC(CN(C)S(=O)(=O)c2ccccc2C(C)(C)C)C1.CN1CCN(S(=O)(=O)c2ccccc2C(C)(C)C)CC1CO.Cn1cnc(-c2cccc(C(C)(C)C)c2)c1.Cn1cncc1CCNC(=O)c1cccc(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-chloro-1H-benzimidazole;2-tert-butyl-N-(cyclobutylmethyl)-N-methylbenzenesulfonamide;3-tert-butyl-N-(2-imidazol-1-ylethyl)benzamide;3-tert-butyl-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide;4-(3-tert-butylphenyl)-1-methylimidazole;3-(2-tert-butylphenyl)-5-methylpiperidine;(2S)-2-(2-tert-butylphenyl)piperidine;(2R)-2-(2-tert-butylphenyl)piperidine;[4-(2-tert-butylphenyl)sulfonyl-1-methylpiperazin-2-yl]methanol;2-tert-butyl-3H-pyrrole;methane?
The InChIKey is GJDFKADJTCDRQT-WRYMDXCVSA-N. The full InChI is InChI=1S/C17H23N3O.C17H28N2O2S.C16H21N3O.C16H26N2O3S.C16H25NO2S.C16H25N.2C15H23N.C14H18N2.C11H13ClN2.C8H13N.9CH4/c1-17(2,3)14-7-5-6-13(10-14)16(21)19-9-8-15-11-18-12-20(15)4;1-17(2,3)15-8-6-7-9-16(15)22(20,21)19(5)13-14-10-11-18(4)12-14;1-16(2,3)14-6-4-5-13(11-14)15(20)18-8-10-19-9-7-17-12-19;1-16(2,3)14-7-5-6-8-15(14)22(20,21)18-10-9-17(4)13(11-18)12-19;1-16(2,3)14-10-5-6-11-15(14)20(18,19)17(4)12-13-8-7-9-13;1-12-9-13(11-17-10-12)14-7-5-6-8-15(14)16(2,3)4;2*1-15(2,3)13-9-5-4-8-12(13)14-10-6-7-11-16-14;1-14(2,3)12-7-5-6-11(8-12)13-9-16(4)10-15-13;1-11(2,3)10-13-8-6-4-5-7(12)9(8)14-10;1-8(2,3)7-5-4-6-9-7;;;;;;;;;/h5-7,10-12H,8-9H2,1-4H3,(H,19,21);6-9,14H,10-13H2,1-5H3;4-7,9,11-12H,8,10H2,1-3H3,(H,18,20);5-8,13,19H,9-12H2,1-4H3;5-6,10-11,13H,7-9,12H2,1-4H3;5-8,12-13,17H,9-11H2,1-4H3;2*4-5,8-9,14,16H,6-7,10-11H2,1-3H3;5-10H,1-4H3;4-6H,1-3H3,(H,13,14);4,6H,5H2,1-3H3;9*1H4/t;;;;;;2*14-;;;;;;;;;;;;/m......10............/s1.
What are the key properties of 2-tert-butyl-4-chloro-1H-benzimidazole;2-tert-butyl-N-(cyclobutylmethyl)-N-methylbenzenesulfonamide;3-tert-butyl-N-(2-imidazol-1-ylethyl)benzamide;3-tert-butyl-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide;4-(3-tert-butylphenyl)-1-methylimidazole;3-(2-tert-butylphenyl)-5-methylpiperidine;(2S)-2-(2-tert-butylphenyl)piperidine;(2R)-2-(2-tert-butylphenyl)piperidine;[4-(2-tert-butylphenyl)sulfonyl-1-methylpiperazin-2-yl]methanol;2-tert-butyl-3H-pyrrole;methane?
2-tert-butyl-4-chloro-1H-benzimidazole;2-tert-butyl-N-(cyclobutylmethyl)-N-methylbenzenesulfonamide;3-tert-butyl-N-(2-imidazol-1-ylethyl)benzamide;3-tert-butyl-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide;4-(3-tert-butylphenyl)-1-methylimidazole;3-(2-tert-butylphenyl)-5-methylpiperidine;(2S)-2-(2-tert-butylphenyl)piperidine;(2R)-2-(2-tert-butylphenyl)piperidine;[4-(2-tert-butylphenyl)sulfonyl-1-methylpiperazin-2-yl]methanol;2-tert-butyl-3H-pyrrole;methane has a molecular weight of 2859.84 g/mol, XLogP of 38.85, 23 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-1H-benzimidazole;2-tert-butyl-N-(cyclobutylmethyl)-N-methylbenzenesulfonamide;3-tert-butyl-N-(2-imidazol-1-ylethyl)benzamide;3-tert-butyl-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide;4-(3-tert-butylphenyl)-1-methylimidazole;3-(2-tert-butylphenyl)-5-methylpiperidine;(2S)-2-(2-tert-butylphenyl)piperidine;(2R)-2-(2-tert-butylphenyl)piperidine;[4-(2-tert-butylphenyl)sulfonyl-1-methylpiperazin-2-yl]methanol;2-tert-butyl-3H-pyrrole;methane is sourced from PubChem (CID 158271898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).