2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid

C16H14N2O6S — CID 8574

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IUPAC2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C16H14N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h2-9H,1H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeySNWQKAWITMVCQW-UHFFFAOYSA-N
MW362.36 g/mol
LogP1.46
Rot. Bonds5

About 2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid

2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid (PubChem CID 8574) has the molecular formula C16H14N2O6S and a molecular weight of 362.36 g/mol. Its IUPAC name is 2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid
PubChem CID8574
Molecular FormulaC16H14N2O6S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC Name2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C16H14N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h2-9H,1H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeySNWQKAWITMVCQW-UHFFFAOYSA-N
XLogP1.46
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid (CID 8574) is 2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid is CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid?
The InChIKey is SNWQKAWITMVCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h2-9H,1H3,(H,17,20)(H,18,19)(H,21,22).
What are the key properties of 2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid?
2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid has a molecular weight of 362.36 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 8574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).