(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide

C20H22BrFN2O3S — CID 93071390

IUPAC(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESC[C@]1(C(=O)NCc2ccc(F)cc2)CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C20H22BrFN2O3S/c1-20(19(25)23-13-15-3-7-17(22)8-4-15)11-2-12-24(14-20)28(26,27)18-9-5-16(21)6-10-18/h3-10H,2,11-14H2,1H3,(H,23,25)/t20-/m0/s1
InChIKeyYMGFCAXOPZRITD-FQEVSTJZSA-N
MW469.38 g/mol
LogP3.70
Rot. Bonds5

About (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide

(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 93071390) has the molecular formula C20H22BrFN2O3S and a molecular weight of 469.38 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID93071390
Molecular FormulaC20H22BrFN2O3S
Molecular Weight469.38 g/mol
Exact Mass468.05
IUPAC Name(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESC[C@]1(C(=O)NCc2ccc(F)cc2)CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C20H22BrFN2O3S/c1-20(19(25)23-13-15-3-7-17(22)8-4-15)11-2-12-24(14-20)28(26,27)18-9-5-16(21)6-10-18/h3-10H,2,11-14H2,1H3,(H,23,25)/t20-/m0/s1
InChIKeyYMGFCAXOPZRITD-FQEVSTJZSA-N
XLogP3.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(4-acetylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088314
1-(4-ethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53011247
(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088296
(3R)-1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088289
(3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088364
(3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088115
(3S)-N-benzyl-1-(4-cyclohexylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088348
(3R)-N-benzyl-1-(4-cyclohexylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088349
(3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071366
(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
1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117428

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 93071390) is (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide is C[C@]1(C(=O)NCc2ccc(F)cc2)CCCN(S(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is YMGFCAXOPZRITD-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22BrFN2O3S/c1-20(19(25)23-13-15-3-7-17(22)8-4-15)11-2-12-24(14-20)28(26,27)18-9-5-16(21)6-10-18/h3-10H,2,11-14H2,1H3,(H,23,25)/t20-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide has a molecular weight of 469.38 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 93071390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).