2-[6-[(3-chloro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid

C17H15ClN2O6S — CID 30766221

IUPAC2-[6-[(3-chloro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)N(CC(=O)O)C(=O)CO3)cc1Cl
InChIInChI=1S/C17H15ClN2O6S/c1-10-2-3-11(6-13(10)18)19-27(24,25)12-4-5-15-14(7-12)20(8-17(22)23)16(21)9-26-15/h2-7,19H,8-9H2,1H3,(H,22,23)
InChIKeyHFWDHOGJGWQELB-UHFFFAOYSA-N
MW410.84 g/mol
LogP2.26
Rot. Bonds5

About 2-[6-[(3-chloro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid

2-[6-[(3-chloro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 30766221) has the molecular formula C17H15ClN2O6S and a molecular weight of 410.84 g/mol. Its IUPAC name is 2-[6-[(3-chloro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(3-chloro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
PubChem CID30766221
Molecular FormulaC17H15ClN2O6S
Molecular Weight410.84 g/mol
Exact Mass410.03
IUPAC Name2-[6-[(3-chloro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)N(CC(=O)O)C(=O)CO3)cc1Cl
InChIInChI=1S/C17H15ClN2O6S/c1-10-2-3-11(6-13(10)18)19-27(24,25)12-4-5-15-14(7-12)20(8-17(22)23)16(21)9-26-15/h2-7,19H,8-9H2,1H3,(H,22,23)
InChIKeyHFWDHOGJGWQELB-UHFFFAOYSA-N
XLogP2.26
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-oxo-6-[(4-propan-2-yloxycarbonylphenyl)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid
CID 30766363
2-[6-[(2-fluoro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 30766281
2-[6-[(2-acetylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 30766313
2-[6-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 30766383
2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 20900883
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dimethylphenyl)acetamide
CID 23409557
methyl 2-[3-oxo-7-(phenylsulfamoyl)-1,4-benzoxazin-4-yl]acetate
CID 126460552
2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 20861558
N-(3-methylphenyl)-2-[3-oxo-6-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide
CID 20914837
4-chloro-N-(3-chloro-4-methylphenyl)-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 27258307
N-(4-chloro-3-methylphenyl)-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18773554
4-ethyl-N-(1-methylpyrazol-4-yl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 100830940

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-chloro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[6-[(3-chloro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid (CID 30766221) is 2-[6-[(3-chloro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[6-[(3-chloro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[6-[(3-chloro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid is Cc1ccc(NS(=O)(=O)c2ccc3c(c2)N(CC(=O)O)C(=O)CO3)cc1Cl.
What is the InChIKey of 2-[6-[(3-chloro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is HFWDHOGJGWQELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6S/c1-10-2-3-11(6-13(10)18)19-27(24,25)12-4-5-15-14(7-12)20(8-17(22)23)16(21)9-26-15/h2-7,19H,8-9H2,1H3,(H,22,23).
What are the key properties of 2-[6-[(3-chloro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
2-[6-[(3-chloro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 410.84 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3-chloro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 30766221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).