1-(3-chloro-4-methylphenyl)sulfonyl-N-cyclopropyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

C21H25ClN2O3S2 — CID 3214808

IUPAC1-(3-chloro-4-methylphenyl)sulfonyl-N-cyclopropyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N(Cc3cccs3)C3CC3)C2)cc1Cl
InChIInChI=1S/C21H25ClN2O3S2/c1-15-6-9-19(12-20(15)22)29(26,27)23-10-2-4-16(13-23)21(25)24(17-7-8-17)14-18-5-3-11-28-18/h3,5-6,9,11-12,16-17H,2,4,7-8,10,13-14H2,1H3
InChIKeySBFGGTPYOCLIDU-UHFFFAOYSA-N
MW453.03 g/mol
LogP4.30
Rot. Bonds6

About 1-(3-chloro-4-methylphenyl)sulfonyl-N-cyclopropyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

1-(3-chloro-4-methylphenyl)sulfonyl-N-cyclopropyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 3214808) has the molecular formula C21H25ClN2O3S2 and a molecular weight of 453.03 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)sulfonyl-N-cyclopropyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)sulfonyl-N-cyclopropyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
PubChem CID3214808
Molecular FormulaC21H25ClN2O3S2
Molecular Weight453.03 g/mol
Exact Mass452.10
IUPAC Name1-(3-chloro-4-methylphenyl)sulfonyl-N-cyclopropyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N(Cc3cccs3)C3CC3)C2)cc1Cl
InChIInChI=1S/C21H25ClN2O3S2/c1-15-6-9-19(12-20(15)22)29(26,27)23-10-2-4-16(13-23)21(25)24(17-7-8-17)14-18-5-3-11-28-18/h3,5-6,9,11-12,16-17H,2,4,7-8,10,13-14H2,1H3
InChIKeySBFGGTPYOCLIDU-UHFFFAOYSA-N
XLogP4.30
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.03
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-methylphenyl)sulfonyl-N-cyclopropyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 1452402
1-(4-chlorophenyl)sulfonyl-N-cyclopropyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 1452394
1-(4-fluorophenyl)sulfonyl-N-methyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 18114209
1-(4-fluorophenyl)sulfonyl-N,N-bis(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 46401961
1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 55414514
N-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119971235
(3R)-1-(3-chloro-4-methylphenyl)sulfonyl-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 1456902
(3S)-1-(3-chloro-4-methylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 1456805
1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-N-cyclopropyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 30902869
1-(benzenesulfonyl)-N-benzyl-N-cyclopropylpiperidine-3-carboxamide
CID 46438624
(3S)-1-(3-chloro-4-methylphenyl)sulfonyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 1456841
1-(3-chloro-4-methylphenyl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 3214784

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)sulfonyl-N-cyclopropyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of 1-(3-chloro-4-methylphenyl)sulfonyl-N-cyclopropyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (CID 3214808) is 1-(3-chloro-4-methylphenyl)sulfonyl-N-cyclopropyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)sulfonyl-N-cyclopropyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)sulfonyl-N-cyclopropyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N(Cc3cccs3)C3CC3)C2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)sulfonyl-N-cyclopropyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is SBFGGTPYOCLIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S2/c1-15-6-9-19(12-20(15)22)29(26,27)23-10-2-4-16(13-23)21(25)24(17-7-8-17)14-18-5-3-11-28-18/h3,5-6,9,11-12,16-17H,2,4,7-8,10,13-14H2,1H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)sulfonyl-N-cyclopropyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
1-(3-chloro-4-methylphenyl)sulfonyl-N-cyclopropyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 453.03 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)sulfonyl-N-cyclopropyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 3214808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).