3-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]benzoic acid

C10H14N2O4S3 — CID 174164600

IUPAC3-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]benzoic acid
SMILESCN(CCNS(=O)(=O)c1cccc(C(=O)O)c1)SS
InChIInChI=1S/C10H14N2O4S3/c1-12(18-17)6-5-11-19(15,16)9-4-2-3-8(7-9)10(13)14/h2-4,7,11,17H,5-6H2,1H3,(H,13,14)
InChIKeyHVILYEPZNHTEHE-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.09
Rot. Bonds7

About 3-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]benzoic acid

3-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]benzoic acid (PubChem CID 174164600) has the molecular formula C10H14N2O4S3 and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]benzoic acid
PubChem CID174164600
Molecular FormulaC10H14N2O4S3
Molecular Weight322.43 g/mol
Exact Mass322.01
IUPAC Name3-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]benzoic acid
SMILESCN(CCNS(=O)(=O)c1cccc(C(=O)O)c1)SS
InChIInChI=1S/C10H14N2O4S3/c1-12(18-17)6-5-11-19(15,16)9-4-2-3-8(7-9)10(13)14/h2-4,7,11,17H,5-6H2,1H3,(H,13,14)
InChIKeyHVILYEPZNHTEHE-UHFFFAOYSA-N
XLogP1.09
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(propylsulfamoyl)benzoic acid
CID 2442822
3-[2-[4-(dimethylamino)phenyl]ethylsulfamoyl]benzoic acid
CID 110627132
N-[2-(dimethylamino)ethyl]-3-propanoylbenzenesulfonamide
CID 39384795
3-(2-carbamoyloxyethylsulfamoyl)benzoic acid
CID 83202394
3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
CID 106390643
methyl 3-[2-(N-methylanilino)ethylsulfamoyl]benzoate
CID 94612911
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]benzoic acid
CID 62499277
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid
CID 43091539
N-cycloheptyl-3-[2-(dimethylamino)ethylsulfamoyl]benzamide
CID 109063994
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 65034105
3-[[3-[2-(dipropylamino)-2-oxoethoxy]-3-oxopropyl]sulfamoyl]benzoic acid
CID 66797539
3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid
CID 106305240

Frequently Asked Questions

What is the IUPAC name of 3-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]benzoic acid?
The IUPAC name of 3-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]benzoic acid (CID 174164600) is 3-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]benzoic acid is CN(CCNS(=O)(=O)c1cccc(C(=O)O)c1)SS.
What is the InChIKey of 3-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]benzoic acid?
The InChIKey is HVILYEPZNHTEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S3/c1-12(18-17)6-5-11-19(15,16)9-4-2-3-8(7-9)10(13)14/h2-4,7,11,17H,5-6H2,1H3,(H,13,14).
What are the key properties of 3-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]benzoic acid?
3-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]benzoic acid has a molecular weight of 322.43 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 174164600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).