2-(acetylcarbamoylcarbamoylcarbamoylsulfamoyl)benzoic acid

C12H12N4O8S — CID 101030339

IUPAC2-(acetylcarbamoylcarbamoylcarbamoylsulfamoyl)benzoic acid
SMILESCC(=O)NC(=O)NC(=O)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H12N4O8S/c1-6(17)13-10(20)14-11(21)15-12(22)16-25(23,24)8-5-3-2-4-7(8)9(18)19/h2-5H,1H3,(H,18,19)(H4,13,14,15,16,17,20,21,22)
InChIKeyVLGKMDMVRMKPEN-UHFFFAOYSA-N
MW372.32 g/mol
LogP-0.66
Rot. Bonds3

About 2-(acetylcarbamoylcarbamoylcarbamoylsulfamoyl)benzoic acid

2-(acetylcarbamoylcarbamoylcarbamoylsulfamoyl)benzoic acid (PubChem CID 101030339) has the molecular formula C12H12N4O8S and a molecular weight of 372.32 g/mol. Its IUPAC name is 2-(acetylcarbamoylcarbamoylcarbamoylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-(acetylcarbamoylcarbamoylcarbamoylsulfamoyl)benzoic acid
PubChem CID101030339
Molecular FormulaC12H12N4O8S
Molecular Weight372.32 g/mol
Exact Mass372.04
IUPAC Name2-(acetylcarbamoylcarbamoylcarbamoylsulfamoyl)benzoic acid
SMILESCC(=O)NC(=O)NC(=O)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H12N4O8S/c1-6(17)13-10(20)14-11(21)15-12(22)16-25(23,24)8-5-3-2-4-7(8)9(18)19/h2-5H,1H3,(H,18,19)(H4,13,14,15,16,17,20,21,22)
InChIKeyVLGKMDMVRMKPEN-UHFFFAOYSA-N
XLogP-0.66
TPSA187.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 5-0.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

2-(fluorosulfamoyl)benzoic acid
CID 87516154
2-(ethylsulfamoyl)benzoic acid
CID 18725198
2-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215504
N-(2-hydroxyphenyl)sulfonylacetamide
CID 130032595
2-[(6-chloro-4-methyl-3-oxopyrazin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 21275890
lithium;2-sulfobenzoic acid;chloride
CID 87872456
2-acetyl-N-methylbenzenesulfonamide
CID 130548930
2-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 12017862
2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 21274203
2-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43117021
methyl 2-[(2-carbamoylphenyl)carbamoylsulfamoyl]benzoate
CID 110190793
2-[(1-hydroxy-4-methoxy-2-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 70554666

Frequently Asked Questions

What is the IUPAC name of 2-(acetylcarbamoylcarbamoylcarbamoylsulfamoyl)benzoic acid?
The IUPAC name of 2-(acetylcarbamoylcarbamoylcarbamoylsulfamoyl)benzoic acid (CID 101030339) is 2-(acetylcarbamoylcarbamoylcarbamoylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-(acetylcarbamoylcarbamoylcarbamoylsulfamoyl)benzoic acid?
The canonical SMILES for 2-(acetylcarbamoylcarbamoylcarbamoylsulfamoyl)benzoic acid is CC(=O)NC(=O)NC(=O)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(acetylcarbamoylcarbamoylcarbamoylsulfamoyl)benzoic acid?
The InChIKey is VLGKMDMVRMKPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O8S/c1-6(17)13-10(20)14-11(21)15-12(22)16-25(23,24)8-5-3-2-4-7(8)9(18)19/h2-5H,1H3,(H,18,19)(H4,13,14,15,16,17,20,21,22).
What are the key properties of 2-(acetylcarbamoylcarbamoylcarbamoylsulfamoyl)benzoic acid?
2-(acetylcarbamoylcarbamoylcarbamoylsulfamoyl)benzoic acid has a molecular weight of 372.32 g/mol, XLogP of -0.66, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetylcarbamoylcarbamoylcarbamoylsulfamoyl)benzoic acid is sourced from PubChem (CID 101030339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).