(3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(cyclohexylamino)-3-oxopropyl]piperidine-3-carboxamide

C21H30ClN3O4S — CID 42570671

IUPAC(3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(cyclohexylamino)-3-oxopropyl]piperidine-3-carboxamide
SMILESO=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)NC1CCCCC1
InChIInChI=1S/C21H30ClN3O4S/c22-17-8-10-19(11-9-17)30(28,29)25-14-4-5-16(15-25)21(27)23-13-12-20(26)24-18-6-2-1-3-7-18/h8-11,16,18H,1-7,12-15H2,(H,23,27)(H,24,26)/t16-/m0/s1
InChIKeyVIIDWJITZKOKSH-INIZCTEOSA-N
MW456.01 g/mol
LogP2.70
Rot. Bonds7

About (3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(cyclohexylamino)-3-oxopropyl]piperidine-3-carboxamide

(3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(cyclohexylamino)-3-oxopropyl]piperidine-3-carboxamide (PubChem CID 42570671) has the molecular formula C21H30ClN3O4S and a molecular weight of 456.01 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(cyclohexylamino)-3-oxopropyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(cyclohexylamino)-3-oxopropyl]piperidine-3-carboxamide
PubChem CID42570671
Molecular FormulaC21H30ClN3O4S
Molecular Weight456.01 g/mol
Exact Mass455.16
IUPAC Name(3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(cyclohexylamino)-3-oxopropyl]piperidine-3-carboxamide
SMILESO=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)NC1CCCCC1
InChIInChI=1S/C21H30ClN3O4S/c22-17-8-10-19(11-9-17)30(28,29)25-14-4-5-16(15-25)21(27)23-13-12-20(26)24-18-6-2-1-3-7-18/h8-11,16,18H,1-7,12-15H2,(H,23,27)(H,24,26)/t16-/m0/s1
InChIKeyVIIDWJITZKOKSH-INIZCTEOSA-N
XLogP2.70
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.01
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(4-chlorophenyl)sulfonyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 42535536
1-(4-chlorophenyl)sulfonyl-N-(cyclohexylmethyl)piperidine-3-carboxamide
CID 3214745
(3S)-1-(4-chlorophenyl)sulfonyl-N-(2-cyclopentylsulfanylethyl)piperidine-3-carboxamide
CID 32543820
1-(4-chlorophenyl)sulfonyl-N-(3-cyclohexyloxypropyl)piperidine-3-carboxamide
CID 42936696
(3S)-1-(4-chlorophenyl)sulfonyl-N-(3-cyclopentyloxypropyl)piperidine-3-carboxamide
CID 100675858
1-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 133189442
ethyl N-[2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate
CID 56558612
1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]piperidine-3-carboxamide
CID 55511669
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 55805767
(3R)-N-[3-(2-chlorophenyl)propyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100675499
1-(4-chlorophenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 47140984
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100673660

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(cyclohexylamino)-3-oxopropyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(cyclohexylamino)-3-oxopropyl]piperidine-3-carboxamide (CID 42570671) is (3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(cyclohexylamino)-3-oxopropyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(cyclohexylamino)-3-oxopropyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(cyclohexylamino)-3-oxopropyl]piperidine-3-carboxamide is O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)NC1CCCCC1.
What is the InChIKey of (3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(cyclohexylamino)-3-oxopropyl]piperidine-3-carboxamide?
The InChIKey is VIIDWJITZKOKSH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30ClN3O4S/c22-17-8-10-19(11-9-17)30(28,29)25-14-4-5-16(15-25)21(27)23-13-12-20(26)24-18-6-2-1-3-7-18/h8-11,16,18H,1-7,12-15H2,(H,23,27)(H,24,26)/t16-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(cyclohexylamino)-3-oxopropyl]piperidine-3-carboxamide?
(3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(cyclohexylamino)-3-oxopropyl]piperidine-3-carboxamide has a molecular weight of 456.01 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(cyclohexylamino)-3-oxopropyl]piperidine-3-carboxamide is sourced from PubChem (CID 42570671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).