4-amino-2-(cyclohex-3-en-1-ylmethylsulfamoyl)benzoic acid

C14H18N2O4S — CID 102931174

IUPAC4-amino-2-(cyclohex-3-en-1-ylmethylsulfamoyl)benzoic acid
SMILESNc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC=CCC2)c1
InChIInChI=1S/C14H18N2O4S/c15-11-6-7-12(14(17)18)13(8-11)21(19,20)16-9-10-4-2-1-3-5-10/h1-2,6-8,10,16H,3-5,9,15H2,(H,17,18)
InChIKeyACMYYLMAVGMCAY-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.60
Rot. Bonds5

About 4-amino-2-(cyclohex-3-en-1-ylmethylsulfamoyl)benzoic acid

4-amino-2-(cyclohex-3-en-1-ylmethylsulfamoyl)benzoic acid (PubChem CID 102931174) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-amino-2-(cyclohex-3-en-1-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(cyclohex-3-en-1-ylmethylsulfamoyl)benzoic acid
PubChem CID102931174
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name4-amino-2-(cyclohex-3-en-1-ylmethylsulfamoyl)benzoic acid
SMILESNc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC=CCC2)c1
InChIInChI=1S/C14H18N2O4S/c15-11-6-7-12(14(17)18)13(8-11)21(19,20)16-9-10-4-2-1-3-5-10/h1-2,6-8,10,16H,3-5,9,15H2,(H,17,18)
InChIKeyACMYYLMAVGMCAY-UHFFFAOYSA-N
XLogP1.60
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(cyclohex-3-en-1-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 4-amino-2-(cyclohex-3-en-1-ylmethylsulfamoyl)benzoic acid (CID 102931174) is 4-amino-2-(cyclohex-3-en-1-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-amino-2-(cyclohex-3-en-1-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 4-amino-2-(cyclohex-3-en-1-ylmethylsulfamoyl)benzoic acid is Nc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC=CCC2)c1.
What is the InChIKey of 4-amino-2-(cyclohex-3-en-1-ylmethylsulfamoyl)benzoic acid?
The InChIKey is ACMYYLMAVGMCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c15-11-6-7-12(14(17)18)13(8-11)21(19,20)16-9-10-4-2-1-3-5-10/h1-2,6-8,10,16H,3-5,9,15H2,(H,17,18).
What are the key properties of 4-amino-2-(cyclohex-3-en-1-ylmethylsulfamoyl)benzoic acid?
4-amino-2-(cyclohex-3-en-1-ylmethylsulfamoyl)benzoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(cyclohex-3-en-1-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 102931174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).