4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-methylbenzenesulfonamide

C24H22N4O4S — CID 59604432

IUPAC4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1
InChIInChI=1S/C24H22N4O4S/c1-25-33(30,31)20-6-2-16(3-7-20)24(29)28-10-11-32-23-9-5-17(12-19(23)14-28)18-4-8-21-22(13-18)27-15-26-21/h2-9,12-13,15,25H,10-11,14H2,1H3,(H,26,27)
InChIKeyQAWMSKAGPUWTSH-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.17
Rot. Bonds4

About 4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-methylbenzenesulfonamide

4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-methylbenzenesulfonamide (PubChem CID 59604432) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-methylbenzenesulfonamide
PubChem CID59604432
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1
InChIInChI=1S/C24H22N4O4S/c1-25-33(30,31)20-6-2-16(3-7-20)24(29)28-10-11-32-23-9-5-17(12-19(23)14-28)18-4-8-21-22(13-18)27-15-26-21/h2-9,12-13,15,25H,10-11,14H2,1H3,(H,26,27)
InChIKeyQAWMSKAGPUWTSH-UHFFFAOYSA-N
XLogP3.17
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-methylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-methylbenzenesulfonamide (CID 59604432) is 4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1.
What is the InChIKey of 4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-methylbenzenesulfonamide?
The InChIKey is QAWMSKAGPUWTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-25-33(30,31)20-6-2-16(3-7-20)24(29)28-10-11-32-23-9-5-17(12-19(23)14-28)18-4-8-21-22(13-18)27-15-26-21/h2-9,12-13,15,25H,10-11,14H2,1H3,(H,26,27).
What are the key properties of 4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-methylbenzenesulfonamide?
4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-methylbenzenesulfonamide has a molecular weight of 462.53 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 59604432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).