N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methylphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide

C31H42ClN3O3S — CID 45376350

IUPACN-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methylphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide
SMILESCc1ccc(S(=O)(=O)NC2CC3CCC(C2)N3CCCN(C(=O)C2CCCCC2)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C31H42ClN3O3S/c1-22-9-15-29(16-10-22)39(37,38)33-25-19-26-13-14-27(20-25)34(26)17-6-18-35(28-12-11-23(2)30(32)21-28)31(36)24-7-4-3-5-8-24/h9-12,15-16,21,24-27,33H,3-8,13-14,17-20H2,1-2H3
InChIKeyKQOFUINMANCEMC-UHFFFAOYSA-N
MW572.22 g/mol
LogP6.23
Rot. Bonds9

About N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methylphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide

N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methylphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide (PubChem CID 45376350) has the molecular formula C31H42ClN3O3S and a molecular weight of 572.22 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methylphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methylphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide
PubChem CID45376350
Molecular FormulaC31H42ClN3O3S
Molecular Weight572.22 g/mol
Exact Mass571.26
IUPAC NameN-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methylphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide
SMILESCc1ccc(S(=O)(=O)NC2CC3CCC(C2)N3CCCN(C(=O)C2CCCCC2)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C31H42ClN3O3S/c1-22-9-15-29(16-10-22)39(37,38)33-25-19-26-13-14-27(20-25)34(26)17-6-18-35(28-12-11-23(2)30(32)21-28)31(36)24-7-4-3-5-8-24/h9-12,15-16,21,24-27,33H,3-8,13-14,17-20H2,1-2H3
InChIKeyKQOFUINMANCEMC-UHFFFAOYSA-N
XLogP6.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.22
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methoxyphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
CID 73331890
N-[8-[3-(3-chloro-4-methyl-N-methylsulfonylanilino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide
CID 45376485
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
CID 45378157
1-acetyl-N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
CID 158380186
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
CID 141484403
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[[2-[4-(dimethylsulfamoyl)phenyl]acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
CID 45377570
tert-butyl N-[8-[3-[3-chloro-4-methyl-N-(piperidine-4-carbonyl)anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 89473003
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-methylphenyl)sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 139989161
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(2-hydroxy-3-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
CID 73332523
1-acetyl-N-[3-[(1R,5S)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 143350096
1-acetyl-N-[3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 73211497
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(propan-2-ylamino)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 139989027

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methylphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methylphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide (CID 45376350) is N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methylphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methylphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methylphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide is Cc1ccc(S(=O)(=O)NC2CC3CCC(C2)N3CCCN(C(=O)C2CCCCC2)c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methylphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide?
The InChIKey is KQOFUINMANCEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClN3O3S/c1-22-9-15-29(16-10-22)39(37,38)33-25-19-26-13-14-27(20-25)34(26)17-6-18-35(28-12-11-23(2)30(32)21-28)31(36)24-7-4-3-5-8-24/h9-12,15-16,21,24-27,33H,3-8,13-14,17-20H2,1-2H3.
What are the key properties of N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methylphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide?
N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methylphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide has a molecular weight of 572.22 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methylphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide is sourced from PubChem (CID 45376350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).