3-tert-butyl-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;1-(2-tert-butylphenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol;1-(2-tert-butylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine;1-(2-tert-butylphenyl)sulfonyl-3-ethylpiperazine;1-(2-tert-butylphenyl)sulfonyl-4-methylpyrrolidin-3-ol

C96H150N12O13S5 — CID 159950673

IUPAC3-tert-butyl-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;1-(2-tert-butylphenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol;1-(2-tert-butylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine;1-(2-tert-butylphenyl)sulfonyl-3-ethylpiperazine;1-(2-tert-butylphenyl)sulfonyl-4-methylpyrrolidin-3-ol
SMILESCC1CN(S(=O)(=O)c2ccccc2C(C)(C)C)CC1O.CCC1CN(S(=O)(=O)c2ccccc2C(C)(C)C)CCN1.CN(C)C1CCN(S(=O)(=O)c2ccccc2C(C)(C)C)C1.CN(C)C1CN(S(=O)(=O)c2ccccc2C(C)(C)C)CC1O.CN(CC1CCNC1)S(=O)(=O)c1ccccc1C(C)(C)C.Cn1cnc(CCNC(=O)c2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C17H23N3O.C16H26N2O3S.3C16H26N2O2S.C15H23NO3S/c1-17(2,3)14-7-5-6-13(10-14)16(21)18-9-8-15-11-20(4)12-19-15;1-16(2,3)12-8-6-7-9-15(12)22(20,21)18-10-13(17(4)5)14(19)11-18;1-16(2,3)14-8-6-7-9-15(14)21(19,20)18-11-10-13(12-18)17(4)5;1-16(2,3)14-7-5-6-8-15(14)21(19,20)18(4)12-13-9-10-17-11-13;1-5-13-12-18(11-10-17-13)21(19,20)15-9-7-6-8-14(15)16(2,3)4;1-11-9-16(10-13(11)17)20(18,19)14-8-6-5-7-12(14)15(2,3)4/h5-7,10-12H,8-9H2,1-4H3,(H,18,21);6-9,13-14,19H,10-11H2,1-5H3;6-9,13H,10-12H2,1-5H3;5-8,13,17H,9-12H2,1-4H3;6-9,13,17H,5,10-12H2,1-4H3;5-8,11,13,17H,9-10H2,1-4H3
InChIKeyOCBLOIDVUJAEPL-UHFFFAOYSA-N
MW1840.66 g/mol
LogP12.83
Rot. Bonds19

About 3-tert-butyl-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;1-(2-tert-butylphenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol;1-(2-tert-butylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine;1-(2-tert-butylphenyl)sulfonyl-3-ethylpiperazine;1-(2-tert-butylphenyl)sulfonyl-4-methylpyrrolidin-3-ol

3-tert-butyl-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;1-(2-tert-butylphenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol;1-(2-tert-butylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine;1-(2-tert-butylphenyl)sulfonyl-3-ethylpiperazine;1-(2-tert-butylphenyl)sulfonyl-4-methylpyrrolidin-3-ol (PubChem CID 159950673) has the molecular formula C96H150N12O13S5 and a molecular weight of 1840.66 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;1-(2-tert-butylphenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol;1-(2-tert-butylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine;1-(2-tert-butylphenyl)sulfonyl-3-ethylpiperazine;1-(2-tert-butylphenyl)sulfonyl-4-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name3-tert-butyl-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;1-(2-tert-butylphenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol;1-(2-tert-butylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine;1-(2-tert-butylphenyl)sulfonyl-3-ethylpiperazine;1-(2-tert-butylphenyl)sulfonyl-4-methylpyrrolidin-3-ol
PubChem CID159950673
Molecular FormulaC96H150N12O13S5
Molecular Weight1840.66 g/mol
Exact Mass1839.00
IUPAC Name3-tert-butyl-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;1-(2-tert-butylphenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol;1-(2-tert-butylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine;1-(2-tert-butylphenyl)sulfonyl-3-ethylpiperazine;1-(2-tert-butylphenyl)sulfonyl-4-methylpyrrolidin-3-ol
SMILESCC1CN(S(=O)(=O)c2ccccc2C(C)(C)C)CC1O.CCC1CN(S(=O)(=O)c2ccccc2C(C)(C)C)CCN1.CN(C)C1CCN(S(=O)(=O)c2ccccc2C(C)(C)C)C1.CN(C)C1CN(S(=O)(=O)c2ccccc2C(C)(C)C)CC1O.CN(CC1CCNC1)S(=O)(=O)c1ccccc1C(C)(C)C.Cn1cnc(CCNC(=O)c2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C17H23N3O.C16H26N2O3S.3C16H26N2O2S.C15H23NO3S/c1-17(2,3)14-7-5-6-13(10-14)16(21)18-9-8-15-11-20(4)12-19-15;1-16(2,3)12-8-6-7-9-15(12)22(20,21)18-10-13(17(4)5)14(19)11-18;1-16(2,3)14-8-6-7-9-15(14)21(19,20)18-11-10-13(12-18)17(4)5;1-16(2,3)14-7-5-6-8-15(14)21(19,20)18(4)12-13-9-10-17-11-13;1-5-13-12-18(11-10-17-13)21(19,20)15-9-7-6-8-14(15)16(2,3)4;1-11-9-16(10-13(11)17)20(18,19)14-8-6-5-7-12(14)15(2,3)4/h5-7,10-12H,8-9H2,1-4H3,(H,18,21);6-9,13-14,19H,10-11H2,1-5H3;6-9,13H,10-12H2,1-5H3;5-8,13,17H,9-12H2,1-4H3;6-9,13,17H,5,10-12H2,1-4H3;5-8,11,13,17H,9-10H2,1-4H3
InChIKeyOCBLOIDVUJAEPL-UHFFFAOYSA-N
XLogP12.83
TPSA304.82 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001840.66
LogP ≤ 512.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze 3-tert-butyl-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;1-(2-tert-butylphenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol;1-(2-tert-butylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine;1-(2-tert-butylphenyl)sulfonyl-3-ethylpiperazine;1-(2-tert-butylphenyl)sulfonyl-4-methylpyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;1-(2-tert-butylphenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol;1-(2-tert-butylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine;1-(2-tert-butylphenyl)sulfonyl-3-ethylpiperazine;1-(2-tert-butylphenyl)sulfonyl-4-methylpyrrolidin-3-ol?
The IUPAC name of 3-tert-butyl-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;1-(2-tert-butylphenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol;1-(2-tert-butylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine;1-(2-tert-butylphenyl)sulfonyl-3-ethylpiperazine;1-(2-tert-butylphenyl)sulfonyl-4-methylpyrrolidin-3-ol (CID 159950673) is 3-tert-butyl-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;1-(2-tert-butylphenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol;1-(2-tert-butylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine;1-(2-tert-butylphenyl)sulfonyl-3-ethylpiperazine;1-(2-tert-butylphenyl)sulfonyl-4-methylpyrrolidin-3-ol.
What is the SMILES notation for 3-tert-butyl-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;1-(2-tert-butylphenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol;1-(2-tert-butylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine;1-(2-tert-butylphenyl)sulfonyl-3-ethylpiperazine;1-(2-tert-butylphenyl)sulfonyl-4-methylpyrrolidin-3-ol?
The canonical SMILES for 3-tert-butyl-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;1-(2-tert-butylphenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol;1-(2-tert-butylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine;1-(2-tert-butylphenyl)sulfonyl-3-ethylpiperazine;1-(2-tert-butylphenyl)sulfonyl-4-methylpyrrolidin-3-ol is CC1CN(S(=O)(=O)c2ccccc2C(C)(C)C)CC1O.CCC1CN(S(=O)(=O)c2ccccc2C(C)(C)C)CCN1.CN(C)C1CCN(S(=O)(=O)c2ccccc2C(C)(C)C)C1.CN(C)C1CN(S(=O)(=O)c2ccccc2C(C)(C)C)CC1O.CN(CC1CCNC1)S(=O)(=O)c1ccccc1C(C)(C)C.Cn1cnc(CCNC(=O)c2cccc(C(C)(C)C)c2)c1.
What is the InChIKey of 3-tert-butyl-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;1-(2-tert-butylphenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol;1-(2-tert-butylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine;1-(2-tert-butylphenyl)sulfonyl-3-ethylpiperazine;1-(2-tert-butylphenyl)sulfonyl-4-methylpyrrolidin-3-ol?
The InChIKey is OCBLOIDVUJAEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O.C16H26N2O3S.3C16H26N2O2S.C15H23NO3S/c1-17(2,3)14-7-5-6-13(10-14)16(21)18-9-8-15-11-20(4)12-19-15;1-16(2,3)12-8-6-7-9-15(12)22(20,21)18-10-13(17(4)5)14(19)11-18;1-16(2,3)14-8-6-7-9-15(14)21(19,20)18-11-10-13(12-18)17(4)5;1-16(2,3)14-7-5-6-8-15(14)21(19,20)18(4)12-13-9-10-17-11-13;1-5-13-12-18(11-10-17-13)21(19,20)15-9-7-6-8-14(15)16(2,3)4;1-11-9-16(10-13(11)17)20(18,19)14-8-6-5-7-12(14)15(2,3)4/h5-7,10-12H,8-9H2,1-4H3,(H,18,21);6-9,13-14,19H,10-11H2,1-5H3;6-9,13H,10-12H2,1-5H3;5-8,13,17H,9-12H2,1-4H3;6-9,13,17H,5,10-12H2,1-4H3;5-8,11,13,17H,9-10H2,1-4H3.
What are the key properties of 3-tert-butyl-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;1-(2-tert-butylphenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol;1-(2-tert-butylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine;1-(2-tert-butylphenyl)sulfonyl-3-ethylpiperazine;1-(2-tert-butylphenyl)sulfonyl-4-methylpyrrolidin-3-ol?
3-tert-butyl-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;1-(2-tert-butylphenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol;1-(2-tert-butylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine;1-(2-tert-butylphenyl)sulfonyl-3-ethylpiperazine;1-(2-tert-butylphenyl)sulfonyl-4-methylpyrrolidin-3-ol has a molecular weight of 1840.66 g/mol, XLogP of 12.83, 19 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;1-(2-tert-butylphenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol;1-(2-tert-butylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine;1-(2-tert-butylphenyl)sulfonyl-3-ethylpiperazine;1-(2-tert-butylphenyl)sulfonyl-4-methylpyrrolidin-3-ol is sourced from PubChem (CID 159950673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).