N-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

C16H14BrClN2O4S — CID 86937171

IUPACN-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCc1cc(Br)ccc1CNS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C16H14BrClN2O4S/c1-9-4-11(17)3-2-10(9)7-19-25(22,23)15-6-14-13(5-12(15)18)20-16(21)8-24-14/h2-6,19H,7-8H2,1H3,(H,20,21)
InChIKeyBPCDEQMFBCTNEQ-UHFFFAOYSA-N
MW445.72 g/mol
LogP3.22
Rot. Bonds4

About N-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

N-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (PubChem CID 86937171) has the molecular formula C16H14BrClN2O4S and a molecular weight of 445.72 g/mol. Its IUPAC name is N-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
PubChem CID86937171
Molecular FormulaC16H14BrClN2O4S
Molecular Weight445.72 g/mol
Exact Mass443.95
IUPAC NameN-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCc1cc(Br)ccc1CNS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C16H14BrClN2O4S/c1-9-4-11(17)3-2-10(9)7-19-25(22,23)15-6-14-13(5-12(15)18)20-16(21)8-24-14/h2-6,19H,7-8H2,1H3,(H,20,21)
InChIKeyBPCDEQMFBCTNEQ-UHFFFAOYSA-N
XLogP3.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.72
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide with MolForge

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Related Compounds

6-chloro-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548468
6-chloro-N-[(3-chlorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55682435
N-[(4-bromophenyl)methyl]-6-chloro-N-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 46403132
6-chloro-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55682093
6-chloro-3-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 55681512
4-bromo-2-chloro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide
CID 32968530
N-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548331
N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 119055497
6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55681625
N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 52579392
6-chloro-N-methyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 46359829
6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 34030014

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of N-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (CID 86937171) is N-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is Cc1cc(Br)ccc1CNS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2.
What is the InChIKey of N-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The InChIKey is BPCDEQMFBCTNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O4S/c1-9-4-11(17)3-2-10(9)7-19-25(22,23)15-6-14-13(5-12(15)18)20-16(21)8-24-14/h2-6,19H,7-8H2,1H3,(H,20,21).
What are the key properties of N-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
N-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 445.72 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 86937171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).