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

C16H14BrClN2O4S — CID 46403132

IUPACN-[(4-bromophenyl)methyl]-6-chloro-N-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCN(Cc1ccc(Br)cc1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C16H14BrClN2O4S/c1-20(8-10-2-4-11(17)5-3-10)25(22,23)15-7-14-13(6-12(15)18)19-16(21)9-24-14/h2-7H,8-9H2,1H3,(H,19,21)
InChIKeyVAXSJKVNDCQDRA-UHFFFAOYSA-N
MW445.72 g/mol
LogP3.25
Rot. Bonds4

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

N-[(4-bromophenyl)methyl]-6-chloro-N-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (PubChem CID 46403132) has the molecular formula C16H14BrClN2O4S and a molecular weight of 445.72 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-6-chloro-N-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-6-chloro-N-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
PubChem CID46403132
Molecular FormulaC16H14BrClN2O4S
Molecular Weight445.72 g/mol
Exact Mass443.95
IUPAC NameN-[(4-bromophenyl)methyl]-6-chloro-N-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCN(Cc1ccc(Br)cc1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C16H14BrClN2O4S/c1-20(8-10-2-4-11(17)5-3-10)25(22,23)15-7-14-13(6-12(15)18)19-16(21)9-24-14/h2-7H,8-9H2,1H3,(H,19,21)
InChIKeyVAXSJKVNDCQDRA-UHFFFAOYSA-N
XLogP3.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.72
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-ethylacetamide
CID 20969837
6-chloro-N-methyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 46359829
N-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 86937171
6-chloro-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548468
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide
CID 126459013
6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 20969830
6-chloro-N-cyclopentyl-N-ethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 87032725
N-benzyl-6-chloro-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzoxazine-7-sulfonamide
CID 43074748
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 93060692
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 93060674
7-(4-benzylpiperazin-1-yl)sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548481
6-chloro-N-methyl-3-oxo-N-[2-oxo-2-[4-[(2R)-pentan-2-yl]piperazin-1-yl]ethyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 92726823

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-6-chloro-N-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-6-chloro-N-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (CID 46403132) is N-[(4-bromophenyl)methyl]-6-chloro-N-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-6-chloro-N-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-6-chloro-N-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is CN(Cc1ccc(Br)cc1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2.
What is the InChIKey of N-[(4-bromophenyl)methyl]-6-chloro-N-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The InChIKey is VAXSJKVNDCQDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O4S/c1-20(8-10-2-4-11(17)5-3-10)25(22,23)15-7-14-13(6-12(15)18)19-16(21)9-24-14/h2-7H,8-9H2,1H3,(H,19,21).
What are the key properties of N-[(4-bromophenyl)methyl]-6-chloro-N-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
N-[(4-bromophenyl)methyl]-6-chloro-N-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 445.72 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-6-chloro-N-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 46403132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).