[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone

C25H25ClN2O3S — CID 58211173

IUPAC[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone
SMILESCc1cccc(Cl)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCCC2c2ccccc2)n1
InChIInChI=1S/C25H25ClN2O3S/c1-18-9-7-13-21(26)24(18)32(30,31)17-20-12-8-14-22(27-20)25(29)28-16-6-5-15-23(28)19-10-3-2-4-11-19/h2-4,7-14,23H,5-6,15-17H2,1H3
InChIKeyVHQUSXLUPHCDTO-UHFFFAOYSA-N
MW469.01 g/mol
LogP5.38
Rot. Bonds5

About [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone

[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone (PubChem CID 58211173) has the molecular formula C25H25ClN2O3S and a molecular weight of 469.01 g/mol. Its IUPAC name is [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone
PubChem CID58211173
Molecular FormulaC25H25ClN2O3S
Molecular Weight469.01 g/mol
Exact Mass468.13
IUPAC Name[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone
SMILESCc1cccc(Cl)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCCC2c2ccccc2)n1
InChIInChI=1S/C25H25ClN2O3S/c1-18-9-7-13-21(26)24(18)32(30,31)17-20-12-8-14-22(27-20)25(29)28-16-6-5-15-23(28)19-10-3-2-4-11-19/h2-4,7-14,23H,5-6,15-17H2,1H3
InChIKeyVHQUSXLUPHCDTO-UHFFFAOYSA-N
XLogP5.38
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.01
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Pyridine amide, 8
CID 44236983
Pyridine amide, 17
CID 44236985
Pyridine amide, 6
CID 44236995
Pyridine amide, 19
CID 44236987
Pyridine amide, 14
CID 44237000
[6-(3-Chlorophenyl)-5-cyclopropyl-2-pyridinyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 71105563
N-[(5-Chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 89879958
(4aR*,7aS*)-1-ethyl-4-[(6-phenylpyridin-2-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70706505
6-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide
CID 11990103
[6-[(4-Chlorophenylsulfonyl)(2,5-difluorophenyl)methyl]pyridin-2-yl](4-methylpiperazin-1-yl)methanone
CID 23114786
[6-[(2-Chloro-4-fluorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 51038919
5-[[(4-Chlorophenyl)sulfonyl](2,5-difluorophenyl)methyl]-N,N,4-trimethylpyridine-2-carboxamide
CID 57736549

Frequently Asked Questions

What is the IUPAC name of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone (CID 58211173) is [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone is Cc1cccc(Cl)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCCC2c2ccccc2)n1.
What is the InChIKey of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone?
The InChIKey is VHQUSXLUPHCDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O3S/c1-18-9-7-13-21(26)24(18)32(30,31)17-20-12-8-14-22(27-20)25(29)28-16-6-5-15-23(28)19-10-3-2-4-11-19/h2-4,7-14,23H,5-6,15-17H2,1H3.
What are the key properties of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone?
[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone has a molecular weight of 469.01 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 58211173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).