3-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]propanoic acid

C18H18N2O6S — CID 42647542

IUPAC3-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]propanoic acid
SMILESCC1Oc2ccc(S(=O)(=O)Nc3ccc(CCC(=O)O)cc3)cc2NC1=O
InChIInChI=1S/C18H18N2O6S/c1-11-18(23)19-15-10-14(7-8-16(15)26-11)27(24,25)20-13-5-2-12(3-6-13)4-9-17(21)22/h2-3,5-8,10-11,20H,4,9H2,1H3,(H,19,23)(H,21,22)
InChIKeyDXWAOBZLNDDYFW-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.22
Rot. Bonds6

About 3-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]propanoic acid

3-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]propanoic acid (PubChem CID 42647542) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is 3-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]propanoic acid
PubChem CID42647542
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name3-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]propanoic acid
SMILESCC1Oc2ccc(S(=O)(=O)Nc3ccc(CCC(=O)O)cc3)cc2NC1=O
InChIInChI=1S/C18H18N2O6S/c1-11-18(23)19-15-10-14(7-8-16(15)26-11)27(24,25)20-13-5-2-12(3-6-13)4-9-17(21)22/h2-3,5-8,10-11,20H,4,9H2,1H3,(H,19,23)(H,21,22)
InChIKeyDXWAOBZLNDDYFW-UHFFFAOYSA-N
XLogP2.22
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-propylbenzenesulfonamide
CID 8844714
3-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfamoyl]propanoic acid
CID 43706603
3,4-difluoro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 8844849
4-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 25346604
N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355229
ethyl 4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]benzoate
CID 8844724
3-(4-ethylphenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 84938811
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 8844810
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 41143956
N-[2-methoxy-5-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]phenyl]acetamide
CID 8844751
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
3-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide
CID 18092923

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]propanoic acid (CID 42647542) is 3-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]propanoic acid is CC1Oc2ccc(S(=O)(=O)Nc3ccc(CCC(=O)O)cc3)cc2NC1=O.
What is the InChIKey of 3-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]propanoic acid?
The InChIKey is DXWAOBZLNDDYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-11-18(23)19-15-10-14(7-8-16(15)26-11)27(24,25)20-13-5-2-12(3-6-13)4-9-17(21)22/h2-3,5-8,10-11,20H,4,9H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 3-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]propanoic acid?
3-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]propanoic acid has a molecular weight of 390.42 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]propanoic acid is sourced from PubChem (CID 42647542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).