2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane

C22H29NO2S — CID 53096219

IUPAC2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
SMILESCc1ccc(C2CCCCCN2S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H29NO2S/c1-17(2)19-12-14-21(15-13-19)26(24,25)23-16-6-4-5-7-22(23)20-10-8-18(3)9-11-20/h8-15,17,22H,4-7,16H2,1-3H3
InChIKeyQDGATZPQSXQVMR-UHFFFAOYSA-N
MW371.55 g/mol
LogP5.42
Rot. Bonds4

About 2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane

2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane (PubChem CID 53096219) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
PubChem CID53096219
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Name2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
SMILESCc1ccc(C2CCCCCN2S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H29NO2S/c1-17(2)19-12-14-21(15-13-19)26(24,25)23-16-6-4-5-7-22(23)20-10-8-18(3)9-11-20/h8-15,17,22H,4-7,16H2,1-3H3
InChIKeyQDGATZPQSXQVMR-UHFFFAOYSA-N
XLogP5.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane 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

2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
CID 53096220
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95078895
(2R)-2-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidine
CID 51856541
4-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 110871642
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 25498073
(2S)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpiperidine
CID 124500923
1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 53096226
2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylazepane
CID 53096111
N,N-diethyl-4-[2-(4-methylphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
CID 24678968
2-methyl-4-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridine
CID 102543313
N-methyl-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridin-2-amine
CID 102539737
2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 102539084

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane?
The IUPAC name of 2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane (CID 53096219) is 2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane.
What is the SMILES notation for 2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane?
The canonical SMILES for 2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane is Cc1ccc(C2CCCCCN2S(=O)(=O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane?
The InChIKey is QDGATZPQSXQVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2S/c1-17(2)19-12-14-21(15-13-19)26(24,25)23-16-6-4-5-7-22(23)20-10-8-18(3)9-11-20/h8-15,17,22H,4-7,16H2,1-3H3.
What are the key properties of 2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane?
2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane has a molecular weight of 371.55 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane is sourced from PubChem (CID 53096219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).