N-(4-methylphenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide

C29H33N3O3S — CID 129098153

IUPACN-(4-methylphenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)NC(=O)c2ccc(CN3CCC(N[C@@H]4C[C@H]4c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C29H33N3O3S/c1-21-7-13-26(14-8-21)36(34,35)31-29(33)24-11-9-22(10-12-24)20-32-17-15-25(16-18-32)30-28-19-27(28)23-5-3-2-4-6-23/h2-14,25,27-28,30H,15-20H2,1H3,(H,31,33)/t27-,28+/m0/s1
InChIKeyKKNSFNZIPAWURG-WUFINQPMSA-N
MW503.67 g/mol
LogP4.22
Rot. Bonds8

About N-(4-methylphenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide

N-(4-methylphenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 129098153) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-(4-methylphenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(4-methylphenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
PubChem CID129098153
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC NameN-(4-methylphenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)NC(=O)c2ccc(CN3CCC(N[C@@H]4C[C@H]4c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C29H33N3O3S/c1-21-7-13-26(14-8-21)36(34,35)31-29(33)24-11-9-22(10-12-24)20-32-17-15-25(16-18-32)30-28-19-27(28)23-5-3-2-4-6-23/h2-14,25,27-28,30H,15-20H2,1H3,(H,31,33)/t27-,28+/m0/s1
InChIKeyKKNSFNZIPAWURG-WUFINQPMSA-N
XLogP4.22
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4-methylphenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide with MolForge

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Related Compounds

4-[[(4-methylphenyl)sulfonylamino]methyl]-N-[2-[(phenylmethyl)-propan-2-ylamino]ethyl]benzamide
CID 3342390
4-(4-Phenylpiperidin-1-yl)carbonylbenzenesulfonamide
CID 135393499
4-(4-tert-Butylphenylcarboxamidoethyl)benzenesulfonamide
CID 990581
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]benzamide
CID 130431459
4-fluoro-N-[[4-[(p-tolylsulfonylamino)methyl]phenyl]methyl]benzamide
CID 130431460
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2-methyl-benzamide
CID 130431474
3-fluoro-N-[[4-[(p-tolylsulfonylamino)methyl]phenyl]methyl]benzamide
CID 130431477
4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 2904040
4-tert-butyl-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 669716
4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 134817795
4-[(2~{R})-2-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 145952794
4-[(3~{S})-4-methyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 145959374

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The IUPAC name of N-(4-methylphenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide (CID 129098153) is N-(4-methylphenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for N-(4-methylphenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for N-(4-methylphenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide is Cc1ccc(S(=O)(=O)NC(=O)c2ccc(CN3CCC(N[C@@H]4C[C@H]4c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of N-(4-methylphenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The InChIKey is KKNSFNZIPAWURG-WUFINQPMSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-21-7-13-26(14-8-21)36(34,35)31-29(33)24-11-9-22(10-12-24)20-32-17-15-25(16-18-32)30-28-19-27(28)23-5-3-2-4-6-23/h2-14,25,27-28,30H,15-20H2,1H3,(H,31,33)/t27-,28+/m0/s1.
What are the key properties of N-(4-methylphenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
N-(4-methylphenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 503.67 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 129098153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).