3-tert-butyl-N-[2-(1H-imidazol-2-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]benzenesulfonamide;N-[3-tert-butyl-2-(1-propan-2-ylpiperidin-3-yl)phenyl]methanesulfonamide

C52H81N7O5S2 — CID 161341090

IUPAC3-tert-butyl-N-[2-(1H-imidazol-2-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]benzenesulfonamide;N-[3-tert-butyl-2-(1-propan-2-ylpiperidin-3-yl)phenyl]methanesulfonamide
SMILESCC(C)(C)c1cccc(C(=O)NCCc2ncc[nH]2)c1.CC(C)N1CCCC(c2c(NS(C)(=O)=O)cccc2C(C)(C)C)C1.CN1CC[C@@H](CN(C)S(=O)(=O)c2ccccc2C(C)(C)C)C1
InChIInChI=1S/C19H32N2O2S.C17H28N2O2S.C16H21N3O/c1-14(2)21-12-8-9-15(13-21)18-16(19(3,4)5)10-7-11-17(18)20-24(6,22)23;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)13-6-4-5-12(11-13)15(20)19-8-7-14-17-9-10-18-14/h7,10-11,14-15,20H,8-9,12-13H2,1-6H3;6-9,14H,10-13H2,1-5H3;4-6,9-11H,7-8H2,1-3H3,(H,17,18)(H,19,20)/t;14-;/m.1./s1
InChIKeyVMRAYJLTTIXUBQ-ACDBXBHQSA-N
MW948.40 g/mol
LogP9.18
Rot. Bonds12

About 3-tert-butyl-N-[2-(1H-imidazol-2-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]benzenesulfonamide;N-[3-tert-butyl-2-(1-propan-2-ylpiperidin-3-yl)phenyl]methanesulfonamide

3-tert-butyl-N-[2-(1H-imidazol-2-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]benzenesulfonamide;N-[3-tert-butyl-2-(1-propan-2-ylpiperidin-3-yl)phenyl]methanesulfonamide (PubChem CID 161341090) has the molecular formula C52H81N7O5S2 and a molecular weight of 948.40 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-(1H-imidazol-2-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]benzenesulfonamide;N-[3-tert-butyl-2-(1-propan-2-ylpiperidin-3-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name3-tert-butyl-N-[2-(1H-imidazol-2-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]benzenesulfonamide;N-[3-tert-butyl-2-(1-propan-2-ylpiperidin-3-yl)phenyl]methanesulfonamide
PubChem CID161341090
Molecular FormulaC52H81N7O5S2
Molecular Weight948.40 g/mol
Exact Mass947.57
IUPAC Name3-tert-butyl-N-[2-(1H-imidazol-2-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]benzenesulfonamide;N-[3-tert-butyl-2-(1-propan-2-ylpiperidin-3-yl)phenyl]methanesulfonamide
SMILESCC(C)(C)c1cccc(C(=O)NCCc2ncc[nH]2)c1.CC(C)N1CCCC(c2c(NS(C)(=O)=O)cccc2C(C)(C)C)C1.CN1CC[C@@H](CN(C)S(=O)(=O)c2ccccc2C(C)(C)C)C1
InChIInChI=1S/C19H32N2O2S.C17H28N2O2S.C16H21N3O/c1-14(2)21-12-8-9-15(13-21)18-16(19(3,4)5)10-7-11-17(18)20-24(6,22)23;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)13-6-4-5-12(11-13)15(20)19-8-7-14-17-9-10-18-14/h7,10-11,14-15,20H,8-9,12-13H2,1-6H3;6-9,14H,10-13H2,1-5H3;4-6,9-11H,7-8H2,1-3H3,(H,17,18)(H,19,20)/t;14-;/m.1./s1
InChIKeyVMRAYJLTTIXUBQ-ACDBXBHQSA-N
XLogP9.18
TPSA147.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.40
LogP ≤ 59.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-(1H-imidazol-2-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]benzenesulfonamide;N-[3-tert-butyl-2-(1-propan-2-ylpiperidin-3-yl)phenyl]methanesulfonamide?
The IUPAC name of 3-tert-butyl-N-[2-(1H-imidazol-2-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]benzenesulfonamide;N-[3-tert-butyl-2-(1-propan-2-ylpiperidin-3-yl)phenyl]methanesulfonamide (CID 161341090) is 3-tert-butyl-N-[2-(1H-imidazol-2-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]benzenesulfonamide;N-[3-tert-butyl-2-(1-propan-2-ylpiperidin-3-yl)phenyl]methanesulfonamide.
What is the SMILES notation for 3-tert-butyl-N-[2-(1H-imidazol-2-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]benzenesulfonamide;N-[3-tert-butyl-2-(1-propan-2-ylpiperidin-3-yl)phenyl]methanesulfonamide?
The canonical SMILES for 3-tert-butyl-N-[2-(1H-imidazol-2-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]benzenesulfonamide;N-[3-tert-butyl-2-(1-propan-2-ylpiperidin-3-yl)phenyl]methanesulfonamide is CC(C)(C)c1cccc(C(=O)NCCc2ncc[nH]2)c1.CC(C)N1CCCC(c2c(NS(C)(=O)=O)cccc2C(C)(C)C)C1.CN1CC[C@@H](CN(C)S(=O)(=O)c2ccccc2C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-N-[2-(1H-imidazol-2-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]benzenesulfonamide;N-[3-tert-butyl-2-(1-propan-2-ylpiperidin-3-yl)phenyl]methanesulfonamide?
The InChIKey is VMRAYJLTTIXUBQ-ACDBXBHQSA-N. The full InChI is InChI=1S/C19H32N2O2S.C17H28N2O2S.C16H21N3O/c1-14(2)21-12-8-9-15(13-21)18-16(19(3,4)5)10-7-11-17(18)20-24(6,22)23;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)13-6-4-5-12(11-13)15(20)19-8-7-14-17-9-10-18-14/h7,10-11,14-15,20H,8-9,12-13H2,1-6H3;6-9,14H,10-13H2,1-5H3;4-6,9-11H,7-8H2,1-3H3,(H,17,18)(H,19,20)/t;14-;/m.1./s1.
What are the key properties of 3-tert-butyl-N-[2-(1H-imidazol-2-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]benzenesulfonamide;N-[3-tert-butyl-2-(1-propan-2-ylpiperidin-3-yl)phenyl]methanesulfonamide?
3-tert-butyl-N-[2-(1H-imidazol-2-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]benzenesulfonamide;N-[3-tert-butyl-2-(1-propan-2-ylpiperidin-3-yl)phenyl]methanesulfonamide has a molecular weight of 948.40 g/mol, XLogP of 9.18, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-(1H-imidazol-2-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]benzenesulfonamide;N-[3-tert-butyl-2-(1-propan-2-ylpiperidin-3-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 161341090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).