(3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

C18H21ClN2O3S2 — CID 9092739

IUPAC(3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN2O3S2/c1-13(14-5-2-7-16(19)11-14)20-18(22)15-6-3-9-21(12-15)26(23,24)17-8-4-10-25-17/h2,4-5,7-8,10-11,13,15H,3,6,9,12H2,1H3,(H,20,22)/t13-,15-/m1/s1
InChIKeyJDTDGSUGGATIKA-UKRRQHHQSA-N
MW412.96 g/mol
LogP3.68
Rot. Bonds5

About (3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

(3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 9092739) has the molecular formula C18H21ClN2O3S2 and a molecular weight of 412.96 g/mol. Its IUPAC name is (3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID9092739
Molecular FormulaC18H21ClN2O3S2
Molecular Weight412.96 g/mol
Exact Mass412.07
IUPAC Name(3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN2O3S2/c1-13(14-5-2-7-16(19)11-14)20-18(22)15-6-3-9-21(12-15)26(23,24)17-8-4-10-25-17/h2,4-5,7-8,10-11,13,15H,3,6,9,12H2,1H3,(H,20,22)/t13-,15-/m1/s1
InChIKeyJDTDGSUGGATIKA-UKRRQHHQSA-N
XLogP3.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-chlorophenyl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 42940275
(3S)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92686059
N-(1-pyridin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 18160601
(3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94019231
N-propan-2-yl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 3239956
N-butan-2-yl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51228957
(3R)-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9143984
(3-chlorophenyl)-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 26334488
(3S)-N-[(1S)-3-methyl-1-phenylbutyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94012606
N-[1-(3-chlorophenyl)ethyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 42913648
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328
(3R)-N-[(S)-(4-methylphenyl)-phenylmethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 37152907

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 9092739) is (3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1cccc(Cl)c1.
What is the InChIKey of (3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is JDTDGSUGGATIKA-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H21ClN2O3S2/c1-13(14-5-2-7-16(19)11-14)20-18(22)15-6-3-9-21(12-15)26(23,24)17-8-4-10-25-17/h2,4-5,7-8,10-11,13,15H,3,6,9,12H2,1H3,(H,20,22)/t13-,15-/m1/s1.
What are the key properties of (3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
(3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 412.96 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 9092739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).