(3R)-1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide

C18H20BrFN2O3S2 — CID 95088289

IUPAC(3R)-1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESC[C@@]1(C(=O)NCc2ccc(F)cc2)CCCN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C18H20BrFN2O3S2/c1-18(17(23)21-11-13-3-5-14(20)6-4-13)9-2-10-22(12-18)27(24,25)16-8-7-15(19)26-16/h3-8H,2,9-12H2,1H3,(H,21,23)/t18-/m1/s1
InChIKeyVWOUQRZNFVOWIW-GOSISDBHSA-N
MW475.41 g/mol
LogP3.76
Rot. Bonds5

About (3R)-1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide

(3R)-1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 95088289) has the molecular formula C18H20BrFN2O3S2 and a molecular weight of 475.41 g/mol. Its IUPAC name is (3R)-1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID95088289
Molecular FormulaC18H20BrFN2O3S2
Molecular Weight475.41 g/mol
Exact Mass474.01
IUPAC Name(3R)-1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESC[C@@]1(C(=O)NCc2ccc(F)cc2)CCCN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C18H20BrFN2O3S2/c1-18(17(23)21-11-13-3-5-14(20)6-4-13)9-2-10-22(12-18)27(24,25)16-8-7-15(19)26-16/h3-8H,2,9-12H2,1H3,(H,21,23)/t18-/m1/s1
InChIKeyVWOUQRZNFVOWIW-GOSISDBHSA-N
XLogP3.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071390
(3S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088412
(3R)-1-(4-acetylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088314
(3R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088130
(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088296
1-(4-ethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53011247
(3R)-N-benzyl-3-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 95088355
(3S)-N-benzyl-3-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 95088354
2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 53119117
(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071376
(3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088364
(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071426

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 95088289) is (3R)-1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide is C[C@@]1(C(=O)NCc2ccc(F)cc2)CCCN(S(=O)(=O)c2ccc(Br)s2)C1.
What is the InChIKey of (3R)-1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is VWOUQRZNFVOWIW-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20BrFN2O3S2/c1-18(17(23)21-11-13-3-5-14(20)6-4-13)9-2-10-22(12-18)27(24,25)16-8-7-15(19)26-16/h3-8H,2,9-12H2,1H3,(H,21,23)/t18-/m1/s1.
What are the key properties of (3R)-1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
(3R)-1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide has a molecular weight of 475.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 95088289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).