1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide

C21H24ClFN2O4S — CID 52999277

IUPAC1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C)(C(=O)NCc3ccc(F)cc3)CC2)cc1Cl
InChIInChI=1S/C21H24ClFN2O4S/c1-21(20(26)24-14-15-3-5-16(23)6-4-15)9-11-25(12-10-21)30(27,28)17-7-8-19(29-2)18(22)13-17/h3-8,13H,9-12,14H2,1-2H3,(H,24,26)
InChIKeyWZBLQEPBCVLCJO-UHFFFAOYSA-N
MW454.95 g/mol
LogP3.59
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide

1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide (PubChem CID 52999277) has the molecular formula C21H24ClFN2O4S and a molecular weight of 454.95 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
PubChem CID52999277
Molecular FormulaC21H24ClFN2O4S
Molecular Weight454.95 g/mol
Exact Mass454.11
IUPAC Name1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C)(C(=O)NCc3ccc(F)cc3)CC2)cc1Cl
InChIInChI=1S/C21H24ClFN2O4S/c1-21(20(26)24-14-15-3-5-16(23)6-4-15)9-11-25(12-10-21)30(27,28)17-7-8-19(29-2)18(22)13-17/h3-8,13H,9-12,14H2,1-2H3,(H,24,26)
InChIKeyWZBLQEPBCVLCJO-UHFFFAOYSA-N
XLogP3.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 52999272
1-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 52999342
N-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidine-4-carboxamide
CID 52999250
1-(2,4-difluorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 52999288
1-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 52999374
N-[(4-fluorophenyl)methyl]-4-methyl-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 53070906
(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088296
N-[(4-methoxyphenyl)methyl]-4-methyl-1-[4-(2-methylpropyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 52999363
N-[(4-fluorophenyl)methyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 28549809
6-(3-chloro-4-methoxyphenyl)sulfonyl-2,2-difluoro-6-azaspiro[2.5]octane
CID 126851681
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 28550303
1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid
CID 136533171

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide (CID 52999277) is 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide is COc1ccc(S(=O)(=O)N2CCC(C)(C(=O)NCc3ccc(F)cc3)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide?
The InChIKey is WZBLQEPBCVLCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O4S/c1-21(20(26)24-14-15-3-5-16(23)6-4-15)9-11-25(12-10-21)30(27,28)17-7-8-19(29-2)18(22)13-17/h3-8,13H,9-12,14H2,1-2H3,(H,24,26).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide?
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide has a molecular weight of 454.95 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 52999277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).