[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone

C24H30N2O4S — CID 112766000

IUPAC[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1c2ccccc2CCC1C
InChIInChI=1S/C24H30N2O4S/c1-18-11-12-19-9-5-6-10-22(19)26(18)24(27)21-17-20(13-14-23(21)30-2)31(28,29)25-15-7-3-4-8-16-25/h5-6,9-10,13-14,17-18H,3-4,7-8,11-12,15-16H2,1-2H3
InChIKeyPHEAHZIZRWKYSN-UHFFFAOYSA-N
MW442.58 g/mol
LogP4.24
Rot. Bonds4

About [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone

[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 112766000) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID112766000
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Name[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1c2ccccc2CCC1C
InChIInChI=1S/C24H30N2O4S/c1-18-11-12-19-9-5-6-10-22(19)26(18)24(27)21-17-20(13-14-23(21)30-2)31(28,29)25-15-7-3-4-8-16-25/h5-6,9-10,13-14,17-18H,3-4,7-8,11-12,15-16H2,1-2H3
InChIKeyPHEAHZIZRWKYSN-UHFFFAOYSA-N
XLogP4.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1H-inden-1-yl)-2-methoxybenzamide
CID 55457966
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 51525680
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55632192
1-[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]piperidine-4-carboxamide
CID 28591148
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7964116
2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 40797160
[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone
CID 95898234
2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982776
3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 133199873
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone
CID 41022439
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone
CID 41022438
2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 20982775

Frequently Asked Questions

What is the IUPAC name of [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone (CID 112766000) is [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1c2ccccc2CCC1C.
What is the InChIKey of [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is PHEAHZIZRWKYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-18-11-12-19-9-5-6-10-22(19)26(18)24(27)21-17-20(13-14-23(21)30-2)31(28,29)25-15-7-3-4-8-16-25/h5-6,9-10,13-14,17-18H,3-4,7-8,11-12,15-16H2,1-2H3.
What are the key properties of [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 442.58 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 112766000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).