3-[hydroxy-(propan-2-ylamino)sulfanylamino]benzoic acid

C10H14N2O3S — CID 162750965

IUPAC3-[hydroxy-(propan-2-ylamino)sulfanylamino]benzoic acid
SMILESCC(C)NSN(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C10H14N2O3S/c1-7(2)11-16-12(15)9-5-3-4-8(6-9)10(13)14/h3-7,11,15H,1-2H3,(H,13,14)
InChIKeySUXKTAABEGZRNR-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.14
Rot. Bonds5

About 3-[hydroxy-(propan-2-ylamino)sulfanylamino]benzoic acid

3-[hydroxy-(propan-2-ylamino)sulfanylamino]benzoic acid (PubChem CID 162750965) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-[hydroxy-(propan-2-ylamino)sulfanylamino]benzoic acid.

Molecular Properties

Compound Name3-[hydroxy-(propan-2-ylamino)sulfanylamino]benzoic acid
PubChem CID162750965
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name3-[hydroxy-(propan-2-ylamino)sulfanylamino]benzoic acid
SMILESCC(C)NSN(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C10H14N2O3S/c1-7(2)11-16-12(15)9-5-3-4-8(6-9)10(13)14/h3-7,11,15H,1-2H3,(H,13,14)
InChIKeySUXKTAABEGZRNR-UHFFFAOYSA-N
XLogP2.14
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[hydroxy-(propan-2-ylamino)sulfanylamino]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-[1-cyclopropylethyl(methyl)amino]benzoic acid
CID 102822708
3-[cycloheptyl(methyl)amino]benzoic acid
CID 102822720
3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid
CID 101061815
3-(dimethylamino)benzoic acid;1H-pyrrole
CID 174771753
3-(N,4-dimethylanilino)benzoic acid
CID 102822798
3-[methyl(pyrimidin-2-yl)amino]benzoic acid
CID 82512926
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
3-(methylamino)benzoic acid;hydrochloride
CID 55250935

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-(propan-2-ylamino)sulfanylamino]benzoic acid?
The IUPAC name of 3-[hydroxy-(propan-2-ylamino)sulfanylamino]benzoic acid (CID 162750965) is 3-[hydroxy-(propan-2-ylamino)sulfanylamino]benzoic acid.
What is the SMILES notation for 3-[hydroxy-(propan-2-ylamino)sulfanylamino]benzoic acid?
The canonical SMILES for 3-[hydroxy-(propan-2-ylamino)sulfanylamino]benzoic acid is CC(C)NSN(O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[hydroxy-(propan-2-ylamino)sulfanylamino]benzoic acid?
The InChIKey is SUXKTAABEGZRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-7(2)11-16-12(15)9-5-3-4-8(6-9)10(13)14/h3-7,11,15H,1-2H3,(H,13,14).
What are the key properties of 3-[hydroxy-(propan-2-ylamino)sulfanylamino]benzoic acid?
3-[hydroxy-(propan-2-ylamino)sulfanylamino]benzoic acid has a molecular weight of 242.30 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-(propan-2-ylamino)sulfanylamino]benzoic acid is sourced from PubChem (CID 162750965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).