7-bromo-N-(4-ethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-9-sulfonamide

C17H17BrN2O4S — CID 167344399

IUPAC7-bromo-N-(4-ethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-9-sulfonamide
SMILESCCc1ccc(NS(=O)(=O)c2cc(Br)cc3c2OCCC(=O)N3)cc1
InChIInChI=1S/C17H17BrN2O4S/c1-2-11-3-5-13(6-4-11)20-25(22,23)15-10-12(18)9-14-17(15)24-8-7-16(21)19-14/h3-6,9-10,20H,2,7-8H2,1H3,(H,19,21)
InChIKeyYALGYGUXIPNYQX-UHFFFAOYSA-N
MW425.30 g/mol
LogP3.53
Rot. Bonds4

About 7-bromo-N-(4-ethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-9-sulfonamide

7-bromo-N-(4-ethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-9-sulfonamide (PubChem CID 167344399) has the molecular formula C17H17BrN2O4S and a molecular weight of 425.30 g/mol. Its IUPAC name is 7-bromo-N-(4-ethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-9-sulfonamide.

Molecular Properties

Compound Name7-bromo-N-(4-ethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-9-sulfonamide
PubChem CID167344399
Molecular FormulaC17H17BrN2O4S
Molecular Weight425.30 g/mol
Exact Mass424.01
IUPAC Name7-bromo-N-(4-ethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-9-sulfonamide
SMILESCCc1ccc(NS(=O)(=O)c2cc(Br)cc3c2OCCC(=O)N3)cc1
InChIInChI=1S/C17H17BrN2O4S/c1-2-11-3-5-13(6-4-11)20-25(22,23)15-10-12(18)9-14-17(15)24-8-7-16(21)19-14/h3-6,9-10,20H,2,7-8H2,1H3,(H,19,21)
InChIKeyYALGYGUXIPNYQX-UHFFFAOYSA-N
XLogP3.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-bromo-N-(4-ethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-9-sulfonamide with MolForge

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Related Compounds

9-bromo-7-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82233522
6-ethylsulfonyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-8-sulfonamide
CID 167344291
5-bromo-2-ethoxy-N-(4-ethylphenyl)benzenesulfonamide
CID 2236441
8-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 130009664
7-amino-9-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82230446
5-amino-4-bromo-N-(4-ethylphenyl)-2-fluorobenzenesulfonamide
CID 116529396
5-ethyl-2-methoxy-N-(2-oxo-1,3-dihydroindol-5-yl)benzenesulfonamide
CID 18570769
4-bromo-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzenesulfonamide
CID 20933627
N-(4-ethylphenyl)-2-methylsulfonylbenzenesulfonamide
CID 86920060
4-bromo-2-chloro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide
CID 32968530
N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide
CID 110783827
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethylbenzenesulfonamide
CID 7516335

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-(4-ethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-9-sulfonamide?
The IUPAC name of 7-bromo-N-(4-ethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-9-sulfonamide (CID 167344399) is 7-bromo-N-(4-ethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-9-sulfonamide.
What is the SMILES notation for 7-bromo-N-(4-ethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-9-sulfonamide?
The canonical SMILES for 7-bromo-N-(4-ethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-9-sulfonamide is CCc1ccc(NS(=O)(=O)c2cc(Br)cc3c2OCCC(=O)N3)cc1.
What is the InChIKey of 7-bromo-N-(4-ethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-9-sulfonamide?
The InChIKey is YALGYGUXIPNYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4S/c1-2-11-3-5-13(6-4-11)20-25(22,23)15-10-12(18)9-14-17(15)24-8-7-16(21)19-14/h3-6,9-10,20H,2,7-8H2,1H3,(H,19,21).
What are the key properties of 7-bromo-N-(4-ethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-9-sulfonamide?
7-bromo-N-(4-ethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-9-sulfonamide has a molecular weight of 425.30 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-(4-ethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-9-sulfonamide is sourced from PubChem (CID 167344399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).