(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]piperidine-3-carboxamide

C25H31Cl2N3O5S2 — CID 58656350

IUPAC(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]piperidine-3-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC[C@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc(Cl)c3C)C2)C1
InChIInChI=1S/C25H31Cl2N3O5S2/c1-17-21(26)9-3-11-23(17)36(32,33)29-13-5-7-19(15-29)25(31)28-20-8-6-14-30(16-20)37(34,35)24-12-4-10-22(27)18(24)2/h3-4,9-12,19-20H,5-8,13-16H2,1-2H3,(H,28,31)/t19-,20-/m0/s1
InChIKeyCEBYJXXUSVIBIS-PMACEKPBSA-N
MW588.58 g/mol
LogP3.98
Rot. Bonds6

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

(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]piperidine-3-carboxamide (PubChem CID 58656350) has the molecular formula C25H31Cl2N3O5S2 and a molecular weight of 588.58 g/mol. Its IUPAC name is (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]piperidine-3-carboxamide
PubChem CID58656350
Molecular FormulaC25H31Cl2N3O5S2
Molecular Weight588.58 g/mol
Exact Mass587.11
IUPAC Name(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]piperidine-3-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC[C@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc(Cl)c3C)C2)C1
InChIInChI=1S/C25H31Cl2N3O5S2/c1-17-21(26)9-3-11-23(17)36(32,33)29-13-5-7-19(15-29)25(31)28-20-8-6-14-30(16-20)37(34,35)24-12-4-10-22(27)18(24)2/h3-4,9-12,19-20H,5-8,13-16H2,1-2H3,(H,28,31)/t19-,20-/m0/s1
InChIKeyCEBYJXXUSVIBIS-PMACEKPBSA-N
XLogP3.98
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.58
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-hydroxycyclohexane-1-carboxamide
CID 68872036
1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-hydroxycyclohexyl)piperidine-3-carboxamide
CID 69263233
N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]pyridine-2-carboxamide
CID 11639788
N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]pyridine-4-carboxamide
CID 11618123
N-[1-(3-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]cyclohexanecarboxamide
CID 68873987
N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-methoxybenzamide
CID 11611555
1-(3-chloro-2-methylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 58702028
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 11619039
1-[1-[[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]carbamoyl]cyclohexyl]-N-[(3R)-piperidin-3-yl]cyclohexane-1-carboxamide;hydrochloride
CID 68933615
1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 58702041
(1S)-1-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678233
N-(4-hydroxycyclohexyl)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 73023864

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]piperidine-3-carboxamide (CID 58656350) is (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]piperidine-3-carboxamide is Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc(Cl)c3C)C2)C1.
What is the InChIKey of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]piperidine-3-carboxamide?
The InChIKey is CEBYJXXUSVIBIS-PMACEKPBSA-N. The full InChI is InChI=1S/C25H31Cl2N3O5S2/c1-17-21(26)9-3-11-23(17)36(32,33)29-13-5-7-19(15-29)25(31)28-20-8-6-14-30(16-20)37(34,35)24-12-4-10-22(27)18(24)2/h3-4,9-12,19-20H,5-8,13-16H2,1-2H3,(H,28,31)/t19-,20-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]piperidine-3-carboxamide?
(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]piperidine-3-carboxamide has a molecular weight of 588.58 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 58656350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).