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

C23H20N4O4S — CID 59604770

IUPAC4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1
InChIInChI=1S/C23H20N4O4S/c24-32(29,30)19-5-1-15(2-6-19)23(28)27-9-10-31-22-8-4-16(11-18(22)13-27)17-3-7-20-21(12-17)26-14-25-20/h1-8,11-12,14H,9-10,13H2,(H,25,26)(H2,24,29,30)
InChIKeyRUCDUJBXFVQAEL-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.91
Rot. Bonds3

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

4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]benzenesulfonamide (PubChem CID 59604770) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]benzenesulfonamide
PubChem CID59604770
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Name4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1
InChIInChI=1S/C23H20N4O4S/c24-32(29,30)19-5-1-15(2-6-19)23(28)27-9-10-31-22-8-4-16(11-18(22)13-27)17-3-7-20-21(12-17)26-14-25-20/h1-8,11-12,14H,9-10,13H2,(H,25,26)(H2,24,29,30)
InChIKeyRUCDUJBXFVQAEL-UHFFFAOYSA-N
XLogP2.91
TPSA118.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]benzenesulfonamide?
The IUPAC name of 4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]benzenesulfonamide (CID 59604770) is 4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]benzenesulfonamide is NS(=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]benzenesulfonamide?
The InChIKey is RUCDUJBXFVQAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c24-32(29,30)19-5-1-15(2-6-19)23(28)27-9-10-31-22-8-4-16(11-18(22)13-27)17-3-7-20-21(12-17)26-14-25-20/h1-8,11-12,14H,9-10,13H2,(H,25,26)(H2,24,29,30).
What are the key properties of 4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]benzenesulfonamide?
4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]benzenesulfonamide has a molecular weight of 448.50 g/mol, XLogP of 2.91, 3 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]benzenesulfonamide is sourced from PubChem (CID 59604770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).