[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone

C25H25ClN2O3S — CID 58210658

IUPAC[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
SMILESCc1cccc(Cl)c1S(=O)(=O)Cc1cccc(C(=O)N2CCC(c3ccccc3)CC2)n1
InChIInChI=1S/C25H25ClN2O3S/c1-18-7-5-11-22(26)24(18)32(30,31)17-21-10-6-12-23(27-21)25(29)28-15-13-20(14-16-28)19-8-3-2-4-9-19/h2-12,20H,13-17H2,1H3
InChIKeyIVCRBADDMRHUSR-UHFFFAOYSA-N
MW469.01 g/mol
LogP5.04
Rot. Bonds5

About [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone

[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone (PubChem CID 58210658) 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]-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
PubChem CID58210658
Molecular FormulaC25H25ClN2O3S
Molecular Weight469.01 g/mol
Exact Mass468.13
IUPAC Name[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
SMILESCc1cccc(Cl)c1S(=O)(=O)Cc1cccc(C(=O)N2CCC(c3ccccc3)CC2)n1
InChIInChI=1S/C25H25ClN2O3S/c1-18-7-5-11-22(26)24(18)32(30,31)17-21-10-6-12-23(27-21)25(29)28-15-13-20(14-16-28)19-8-3-2-4-9-19/h2-12,20H,13-17H2,1H3
InChIKeyIVCRBADDMRHUSR-UHFFFAOYSA-N
XLogP5.04
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 ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone (CID 58210658) is [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone is Cc1cccc(Cl)c1S(=O)(=O)Cc1cccc(C(=O)N2CCC(c3ccccc3)CC2)n1.
What is the InChIKey of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
The InChIKey is IVCRBADDMRHUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O3S/c1-18-7-5-11-22(26)24(18)32(30,31)17-21-10-6-12-23(27-21)25(29)28-15-13-20(14-16-28)19-8-3-2-4-9-19/h2-12,20H,13-17H2,1H3.
What are the key properties of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 469.01 g/mol, XLogP of 5.04, 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]-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 58210658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).