1-(4-bromo-5-methyl-2-propan-2-ylphenyl)sulfonylazepane

C16H24BrNO2S — CID 39845585

IUPAC1-(4-bromo-5-methyl-2-propan-2-ylphenyl)sulfonylazepane
SMILESCc1cc(S(=O)(=O)N2CCCCCC2)c(C(C)C)cc1Br
InChIInChI=1S/C16H24BrNO2S/c1-12(2)14-11-15(17)13(3)10-16(14)21(19,20)18-8-6-4-5-7-9-18/h10-12H,4-9H2,1-3H3
InChIKeyCATJLEHUXCJMER-UHFFFAOYSA-N
MW374.34 g/mol
LogP4.45
Rot. Bonds3

About 1-(4-bromo-5-methyl-2-propan-2-ylphenyl)sulfonylazepane

1-(4-bromo-5-methyl-2-propan-2-ylphenyl)sulfonylazepane (PubChem CID 39845585) has the molecular formula C16H24BrNO2S and a molecular weight of 374.34 g/mol. Its IUPAC name is 1-(4-bromo-5-methyl-2-propan-2-ylphenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(4-bromo-5-methyl-2-propan-2-ylphenyl)sulfonylazepane
PubChem CID39845585
Molecular FormulaC16H24BrNO2S
Molecular Weight374.34 g/mol
Exact Mass373.07
IUPAC Name1-(4-bromo-5-methyl-2-propan-2-ylphenyl)sulfonylazepane
SMILESCc1cc(S(=O)(=O)N2CCCCCC2)c(C(C)C)cc1Br
InChIInChI=1S/C16H24BrNO2S/c1-12(2)14-11-15(17)13(3)10-16(14)21(19,20)18-8-6-4-5-7-9-18/h10-12H,4-9H2,1-3H3
InChIKeyCATJLEHUXCJMER-UHFFFAOYSA-N
XLogP4.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-bromo-5-methyl-2-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

1-(4-bromo-5-methyl-2-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 25252524
1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane
CID 21210286
1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidine
CID 1085521
1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435
1-(2-propan-2-ylphenyl)sulfonylpyrrolidine
CID 20754489
1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine
CID 4885054
1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 778428
5-(azepan-1-ylsulfonyl)-6-bromo-1,3-dimethylbenzimidazol-2-one
CID 71873704
1-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)ethanamine
CID 82026814
4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine
CID 81326731
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464
1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane
CID 81488201

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-methyl-2-propan-2-ylphenyl)sulfonylazepane?
The IUPAC name of 1-(4-bromo-5-methyl-2-propan-2-ylphenyl)sulfonylazepane (CID 39845585) is 1-(4-bromo-5-methyl-2-propan-2-ylphenyl)sulfonylazepane.
What is the SMILES notation for 1-(4-bromo-5-methyl-2-propan-2-ylphenyl)sulfonylazepane?
The canonical SMILES for 1-(4-bromo-5-methyl-2-propan-2-ylphenyl)sulfonylazepane is Cc1cc(S(=O)(=O)N2CCCCCC2)c(C(C)C)cc1Br.
What is the InChIKey of 1-(4-bromo-5-methyl-2-propan-2-ylphenyl)sulfonylazepane?
The InChIKey is CATJLEHUXCJMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2S/c1-12(2)14-11-15(17)13(3)10-16(14)21(19,20)18-8-6-4-5-7-9-18/h10-12H,4-9H2,1-3H3.
What are the key properties of 1-(4-bromo-5-methyl-2-propan-2-ylphenyl)sulfonylazepane?
1-(4-bromo-5-methyl-2-propan-2-ylphenyl)sulfonylazepane has a molecular weight of 374.34 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-methyl-2-propan-2-ylphenyl)sulfonylazepane is sourced from PubChem (CID 39845585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).