3-amino-4-[(3-methylcyclohexyl)sulfamoyl]benzoic acid

C14H20N2O4S — CID 81466551

IUPAC3-amino-4-[(3-methylcyclohexyl)sulfamoyl]benzoic acid
SMILESCC1CCCC(NS(=O)(=O)c2ccc(C(=O)O)cc2N)C1
InChIInChI=1S/C14H20N2O4S/c1-9-3-2-4-11(7-9)16-21(19,20)13-6-5-10(14(17)18)8-12(13)15/h5-6,8-9,11,16H,2-4,7,15H2,1H3,(H,17,18)
InChIKeyVDTQXOBDSQHGOS-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.82
Rot. Bonds4

About 3-amino-4-[(3-methylcyclohexyl)sulfamoyl]benzoic acid

3-amino-4-[(3-methylcyclohexyl)sulfamoyl]benzoic acid (PubChem CID 81466551) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-amino-4-[(3-methylcyclohexyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(3-methylcyclohexyl)sulfamoyl]benzoic acid
PubChem CID81466551
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name3-amino-4-[(3-methylcyclohexyl)sulfamoyl]benzoic acid
SMILESCC1CCCC(NS(=O)(=O)c2ccc(C(=O)O)cc2N)C1
InChIInChI=1S/C14H20N2O4S/c1-9-3-2-4-11(7-9)16-21(19,20)13-6-5-10(14(17)18)8-12(13)15/h5-6,8-9,11,16H,2-4,7,15H2,1H3,(H,17,18)
InChIKeyVDTQXOBDSQHGOS-UHFFFAOYSA-N
XLogP1.82
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-methylcyclohexyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-amino-4-[(3-methylcyclohexyl)sulfamoyl]benzoic acid (CID 81466551) is 3-amino-4-[(3-methylcyclohexyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[(3-methylcyclohexyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-amino-4-[(3-methylcyclohexyl)sulfamoyl]benzoic acid is CC1CCCC(NS(=O)(=O)c2ccc(C(=O)O)cc2N)C1.
What is the InChIKey of 3-amino-4-[(3-methylcyclohexyl)sulfamoyl]benzoic acid?
The InChIKey is VDTQXOBDSQHGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-9-3-2-4-11(7-9)16-21(19,20)13-6-5-10(14(17)18)8-12(13)15/h5-6,8-9,11,16H,2-4,7,15H2,1H3,(H,17,18).
What are the key properties of 3-amino-4-[(3-methylcyclohexyl)sulfamoyl]benzoic acid?
3-amino-4-[(3-methylcyclohexyl)sulfamoyl]benzoic acid has a molecular weight of 312.39 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-methylcyclohexyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 81466551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).