(3S)-N-(2,4-difluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide

C20H22F2N2O4S — CID 126397123

IUPAC(3S)-N-(2,4-difluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)cc2F)C1
InChIInChI=1S/C20H22F2N2O4S/c1-13-5-8-18(28-2)19(10-13)29(26,27)24-9-3-4-14(12-24)20(25)23-17-7-6-15(21)11-16(17)22/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyRQFLRKNGLDIYBU-AWEZNQCLSA-N
MW424.47 g/mol
LogP3.32
Rot. Bonds5

About (3S)-N-(2,4-difluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-(2,4-difluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 126397123) has the molecular formula C20H22F2N2O4S and a molecular weight of 424.47 g/mol. Its IUPAC name is (3S)-N-(2,4-difluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,4-difluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID126397123
Molecular FormulaC20H22F2N2O4S
Molecular Weight424.47 g/mol
Exact Mass424.13
IUPAC Name(3S)-N-(2,4-difluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)cc2F)C1
InChIInChI=1S/C20H22F2N2O4S/c1-13-5-8-18(28-2)19(10-13)29(26,27)24-9-3-4-14(12-24)20(25)23-17-7-6-15(21)11-16(17)22/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyRQFLRKNGLDIYBU-AWEZNQCLSA-N
XLogP3.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 28550082
(3R)-N-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126396882
N-(2,5-difluorophenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872989
(3R)-N-(2,6-difluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126397204
(3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide
CID 28550561
(3R)-N-(2,3-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 40595931
(3S)-N-(4-acetamidophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302817
(3R)-N-(3,4-dimethoxyphenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126398481
(3R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125043950
1-(2,5-dimethoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 43872906
(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbohydrazide
CID 125043565
N-(2-fluoro-4-methylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55414147

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,4-difluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2,4-difluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 126397123) is (3S)-N-(2,4-difluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,4-difluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2,4-difluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)cc2F)C1.
What is the InChIKey of (3S)-N-(2,4-difluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is RQFLRKNGLDIYBU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22F2N2O4S/c1-13-5-8-18(28-2)19(10-13)29(26,27)24-9-3-4-14(12-24)20(25)23-17-7-6-15(21)11-16(17)22/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,23,25)/t14-/m0/s1.
What are the key properties of (3S)-N-(2,4-difluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-(2,4-difluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 424.47 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,4-difluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 126397123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).