(4-chloro-3-methylsulfonylphenyl)-(2-pyridin-4-ylazepan-1-yl)methanone

C19H21ClN2O3S — CID 55764698

IUPAC(4-chloro-3-methylsulfonylphenyl)-(2-pyridin-4-ylazepan-1-yl)methanone
SMILESCS(=O)(=O)c1cc(C(=O)N2CCCCCC2c2ccncc2)ccc1Cl
InChIInChI=1S/C19H21ClN2O3S/c1-26(24,25)18-13-15(6-7-16(18)20)19(23)22-12-4-2-3-5-17(22)14-8-10-21-11-9-14/h6-11,13,17H,2-5,12H2,1H3
InChIKeyWBMHUXXRODAOHT-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.90
Rot. Bonds3

About (4-chloro-3-methylsulfonylphenyl)-(2-pyridin-4-ylazepan-1-yl)methanone

(4-chloro-3-methylsulfonylphenyl)-(2-pyridin-4-ylazepan-1-yl)methanone (PubChem CID 55764698) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is (4-chloro-3-methylsulfonylphenyl)-(2-pyridin-4-ylazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-methylsulfonylphenyl)-(2-pyridin-4-ylazepan-1-yl)methanone
PubChem CID55764698
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name(4-chloro-3-methylsulfonylphenyl)-(2-pyridin-4-ylazepan-1-yl)methanone
SMILESCS(=O)(=O)c1cc(C(=O)N2CCCCCC2c2ccncc2)ccc1Cl
InChIInChI=1S/C19H21ClN2O3S/c1-26(24,25)18-13-15(6-7-16(18)20)19(23)22-12-4-2-3-5-17(22)14-8-10-21-11-9-14/h6-11,13,17H,2-5,12H2,1H3
InChIKeyWBMHUXXRODAOHT-UHFFFAOYSA-N
XLogP3.90
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-4,5-difluorophenyl)-(2-pyridin-4-ylazepan-1-yl)methanone
CID 55764729
N-(4-methylphenyl)-4-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide
CID 60556415
4-methyl-2-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide
CID 166186122
[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 25433626
[4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-4-ylazepan-1-yl)methanone
CID 86998562
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 47063019
2-chloro-5-(2-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 60637659
[2-(4-methylphenyl)pyrrolidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 55551826
(4-ethylphenyl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42939220
5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylbenzenesulfonamide
CID 78825743
2H-benzotriazol-5-yl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 24658259
(3,4-dichlorophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110867001

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylsulfonylphenyl)-(2-pyridin-4-ylazepan-1-yl)methanone?
The IUPAC name of (4-chloro-3-methylsulfonylphenyl)-(2-pyridin-4-ylazepan-1-yl)methanone (CID 55764698) is (4-chloro-3-methylsulfonylphenyl)-(2-pyridin-4-ylazepan-1-yl)methanone.
What is the SMILES notation for (4-chloro-3-methylsulfonylphenyl)-(2-pyridin-4-ylazepan-1-yl)methanone?
The canonical SMILES for (4-chloro-3-methylsulfonylphenyl)-(2-pyridin-4-ylazepan-1-yl)methanone is CS(=O)(=O)c1cc(C(=O)N2CCCCCC2c2ccncc2)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylsulfonylphenyl)-(2-pyridin-4-ylazepan-1-yl)methanone?
The InChIKey is WBMHUXXRODAOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-26(24,25)18-13-15(6-7-16(18)20)19(23)22-12-4-2-3-5-17(22)14-8-10-21-11-9-14/h6-11,13,17H,2-5,12H2,1H3.
What are the key properties of (4-chloro-3-methylsulfonylphenyl)-(2-pyridin-4-ylazepan-1-yl)methanone?
(4-chloro-3-methylsulfonylphenyl)-(2-pyridin-4-ylazepan-1-yl)methanone has a molecular weight of 392.91 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylsulfonylphenyl)-(2-pyridin-4-ylazepan-1-yl)methanone is sourced from PubChem (CID 55764698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).