(3S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide

C18H20ClFN2O3S2 — CID 95088412

IUPAC(3S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESC[C@]1(C(=O)NCc2cccc(F)c2)CCCN(S(=O)(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C18H20ClFN2O3S2/c1-18(17(23)21-11-13-4-2-5-14(20)10-13)8-3-9-22(12-18)27(24,25)16-7-6-15(19)26-16/h2,4-7,10H,3,8-9,11-12H2,1H3,(H,21,23)/t18-/m0/s1
InChIKeyGBNRSXGZXJPQEO-SFHVURJKSA-N
MW430.95 g/mol
LogP3.65
Rot. Bonds5

About (3S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide

(3S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 95088412) has the molecular formula C18H20ClFN2O3S2 and a molecular weight of 430.95 g/mol. Its IUPAC name is (3S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID95088412
Molecular FormulaC18H20ClFN2O3S2
Molecular Weight430.95 g/mol
Exact Mass430.06
IUPAC Name(3S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESC[C@]1(C(=O)NCc2cccc(F)c2)CCCN(S(=O)(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C18H20ClFN2O3S2/c1-18(17(23)21-11-13-4-2-5-14(20)10-13)8-3-9-22(12-18)27(24,25)16-7-6-15(19)26-16/h2,4-7,10H,3,8-9,11-12H2,1H3,(H,21,23)/t18-/m0/s1
InChIKeyGBNRSXGZXJPQEO-SFHVURJKSA-N
XLogP3.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.95
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluorophenyl)methyl]-3-methyl-1-methylsulfonylpiperidine-3-carboxamide
CID 53117562
(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071426
(3R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088130
(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088416
(3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide
CID 95088422
(3R)-1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088289
(3R)-1-(4-fluorobenzoyl)-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087682
(3R)-N-benzyl-3-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 95088355
1-(4-fluorobenzoyl)-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117206
(3S)-N-benzyl-3-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 95088354
(3S)-N-[(3-fluorophenyl)methyl]-3-methyl-1-(3-methylbenzoyl)piperidine-3-carboxamide
CID 95087648
(3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088364

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 95088412) is (3S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide is C[C@]1(C(=O)NCc2cccc(F)c2)CCCN(S(=O)(=O)c2ccc(Cl)s2)C1.
What is the InChIKey of (3S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is GBNRSXGZXJPQEO-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20ClFN2O3S2/c1-18(17(23)21-11-13-4-2-5-14(20)10-13)8-3-9-22(12-18)27(24,25)16-7-6-15(19)26-16/h2,4-7,10H,3,8-9,11-12H2,1H3,(H,21,23)/t18-/m0/s1.
What are the key properties of (3S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
(3S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide has a molecular weight of 430.95 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 95088412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).