N-[(3S)-3-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-methoxycyclohexane-1-carboxamide

C20H29ClN2O4S — CID 68873124

IUPACN-[(3S)-3-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-methoxycyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)N[C@]2(S(=O)(=O)c3cccc(Cl)c3C)CCCNC2)CC1
InChIInChI=1S/C20H29ClN2O4S/c1-14-17(21)5-3-6-18(14)28(25,26)20(11-4-12-22-13-20)23-19(24)15-7-9-16(27-2)10-8-15/h3,5-6,15-16,22H,4,7-13H2,1-2H3,(H,23,24)/t15?,16?,20-/m0/s1
InChIKeyQZTUYQCMWJLTSQ-PMTKGXAQSA-N
MW428.98 g/mol
LogP2.82
Rot. Bonds5

About N-[(3S)-3-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-methoxycyclohexane-1-carboxamide

N-[(3S)-3-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-methoxycyclohexane-1-carboxamide (PubChem CID 68873124) has the molecular formula C20H29ClN2O4S and a molecular weight of 428.98 g/mol. Its IUPAC name is N-[(3S)-3-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-methoxycyclohexane-1-carboxamide
PubChem CID68873124
Molecular FormulaC20H29ClN2O4S
Molecular Weight428.98 g/mol
Exact Mass428.15
IUPAC NameN-[(3S)-3-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-methoxycyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)N[C@]2(S(=O)(=O)c3cccc(Cl)c3C)CCCNC2)CC1
InChIInChI=1S/C20H29ClN2O4S/c1-14-17(21)5-3-6-18(14)28(25,26)20(11-4-12-22-13-20)23-19(24)15-7-9-16(27-2)10-8-15/h3,5-6,15-16,22H,4,7-13H2,1-2H3,(H,23,24)/t15?,16?,20-/m0/s1
InChIKeyQZTUYQCMWJLTSQ-PMTKGXAQSA-N
XLogP2.82
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.98
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-3-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-hydroxycyclohexane-1-carboxamide
CID 68872035
N-[(3S)-3-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]benzamide
CID 68875694
N-[(3S)-3-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-2,2-diphenylacetamide
CID 68874156
N-[(3S)-3-naphthalen-1-ylsulfonylpiperidin-3-yl]cyclohexanecarboxamide
CID 68990474
N-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]cyclohexanecarboxamide
CID 68874794
1-[1-[[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]carbamoyl]cyclohexyl]-N-[(3R)-piperidin-3-yl]cyclohexane-1-carboxamide;hydrochloride
CID 68933615
N-[1-(2-methylsulfonylphenyl)cyclopropyl]cyclopropanecarboxamide
CID 110478207
3-(3-chloro-2-methylphenyl)-3-methoxypiperidine
CID 83824775
N-[(3R)-3-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidin-3-yl]acetamide
CID 70192376
N-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-hydroxycyclohexane-1-carboxamide
CID 68872036
1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595678
1-(3-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361313

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-methoxycyclohexane-1-carboxamide?
The IUPAC name of N-[(3S)-3-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-methoxycyclohexane-1-carboxamide (CID 68873124) is N-[(3S)-3-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3S)-3-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-methoxycyclohexane-1-carboxamide?
The canonical SMILES for N-[(3S)-3-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-methoxycyclohexane-1-carboxamide is COC1CCC(C(=O)N[C@]2(S(=O)(=O)c3cccc(Cl)c3C)CCCNC2)CC1.
What is the InChIKey of N-[(3S)-3-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-methoxycyclohexane-1-carboxamide?
The InChIKey is QZTUYQCMWJLTSQ-PMTKGXAQSA-N. The full InChI is InChI=1S/C20H29ClN2O4S/c1-14-17(21)5-3-6-18(14)28(25,26)20(11-4-12-22-13-20)23-19(24)15-7-9-16(27-2)10-8-15/h3,5-6,15-16,22H,4,7-13H2,1-2H3,(H,23,24)/t15?,16?,20-/m0/s1.
What are the key properties of N-[(3S)-3-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-methoxycyclohexane-1-carboxamide?
N-[(3S)-3-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-methoxycyclohexane-1-carboxamide has a molecular weight of 428.98 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 68873124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).