4-[butyl(carbamoyl)sulfamoyl]benzoic acid

C12H16N2O5S — CID 21123755

IUPAC4-[butyl(carbamoyl)sulfamoyl]benzoic acid
SMILESCCCCN(C(N)=O)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16N2O5S/c1-2-3-8-14(12(13)17)20(18,19)10-6-4-9(5-7-10)11(15)16/h4-7H,2-3,8H2,1H3,(H2,13,17)(H,15,16)
InChIKeyOCFRTHJVPGCBRO-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.25
Rot. Bonds6

About 4-[butyl(carbamoyl)sulfamoyl]benzoic acid

4-[butyl(carbamoyl)sulfamoyl]benzoic acid (PubChem CID 21123755) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-[butyl(carbamoyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[butyl(carbamoyl)sulfamoyl]benzoic acid
PubChem CID21123755
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name4-[butyl(carbamoyl)sulfamoyl]benzoic acid
SMILESCCCCN(C(N)=O)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16N2O5S/c1-2-3-8-14(12(13)17)20(18,19)10-6-4-9(5-7-10)11(15)16/h4-7H,2-3,8H2,1H3,(H2,13,17)(H,15,16)
InChIKeyOCFRTHJVPGCBRO-UHFFFAOYSA-N
XLogP1.25
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-1-(4-methylphenyl)sulfonylurea
CID 54549158
4-[3-(dimethylamino)propyl-ethylsulfamoyl]benzoic acid
CID 102991760
benzaldehyde;4-(dipropylsulfamoyl)benzoic acid
CID 146382115
methyl 4-[(2-amino-2-oxoethyl)-butylsulfamoyl]benzoate
CID 55702922
4-(dipropylsulfamoyl)benzoic acid;styrene
CID 70464418
4-[butyl(methyl)carbamoyl]benzoic acid
CID 43452774
4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]benzoic acid
CID 51087981
N-butyl-4-[butyl(methyl)sulfamoyl]-N-methylbenzamide
CID 109061421
N-(4-bromophenyl)sulfonyl-N-pentylacetamide
CID 146458811
4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium
CID 67856178
2-[(4-bromophenyl)sulfonyl-butylamino]acetamide
CID 47204425
4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine
CID 67856213

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(carbamoyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[butyl(carbamoyl)sulfamoyl]benzoic acid (CID 21123755) is 4-[butyl(carbamoyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[butyl(carbamoyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[butyl(carbamoyl)sulfamoyl]benzoic acid is CCCCN(C(N)=O)S(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[butyl(carbamoyl)sulfamoyl]benzoic acid?
The InChIKey is OCFRTHJVPGCBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-2-3-8-14(12(13)17)20(18,19)10-6-4-9(5-7-10)11(15)16/h4-7H,2-3,8H2,1H3,(H2,13,17)(H,15,16).
What are the key properties of 4-[butyl(carbamoyl)sulfamoyl]benzoic acid?
4-[butyl(carbamoyl)sulfamoyl]benzoic acid has a molecular weight of 300.34 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(carbamoyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 21123755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).