[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone

C24H27ClN2O3S — CID 26877544

IUPAC[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C24H27ClN2O3S/c25-22-11-10-21(18-23(22)31(29,30)27-14-6-1-2-7-15-27)24(28)26-16-12-20(13-17-26)19-8-4-3-5-9-19/h3-5,8-12,18H,1-2,6-7,13-17H2
InChIKeyHQRBINCMQJZQPD-UHFFFAOYSA-N
MW459.01 g/mol
LogP4.83
Rot. Bonds4

About [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone

[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 26877544) has the molecular formula C24H27ClN2O3S and a molecular weight of 459.01 g/mol. Its IUPAC name is [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID26877544
Molecular FormulaC24H27ClN2O3S
Molecular Weight459.01 g/mol
Exact Mass458.14
IUPAC Name[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C24H27ClN2O3S/c25-22-11-10-21(18-23(22)31(29,30)27-14-6-1-2-7-15-27)24(28)26-16-12-20(13-17-26)19-8-4-3-5-9-19/h3-5,8-12,18H,1-2,6-7,13-17H2
InChIKeyHQRBINCMQJZQPD-UHFFFAOYSA-N
XLogP4.83
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.01
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dichlorophenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 2568947
1-(2-chlorophenyl)sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 3819741
[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2479205
[3-(4-benzylpiperidin-1-yl)sulfonyl-4-chlorophenyl]-piperidin-1-ylmethanone
CID 134016677
[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 16644067
[1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55469270
N'-benzoyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2543514
4-chloro-N'-phenyl-3-piperidin-1-ylsulfonylbenzohydrazide
CID 78774797
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 41440360
4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92546648
2-chloro-5-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-N-(2-morpholin-4-ylphenyl)benzenesulfonamide
CID 167761676
[4-(difluoromethylsulfonyl)phenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38167129

Frequently Asked Questions

What is the IUPAC name of [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 26877544) is [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone is O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is HQRBINCMQJZQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3S/c25-22-11-10-21(18-23(22)31(29,30)27-14-6-1-2-7-15-27)24(28)26-16-12-20(13-17-26)19-8-4-3-5-9-19/h3-5,8-12,18H,1-2,6-7,13-17H2.
What are the key properties of [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 459.01 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 26877544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).