(3,4-diaminophenyl)sulfonyl-methylcarbamic acid

C8H11N3O4S — CID 89179009

IUPAC(3,4-diaminophenyl)sulfonyl-methylcarbamic acid
SMILESCN(C(=O)O)S(=O)(=O)c1ccc(N)c(N)c1
InChIInChI=1S/C8H11N3O4S/c1-11(8(12)13)16(14,15)5-2-3-6(9)7(10)4-5/h2-4H,9-10H2,1H3,(H,12,13)
InChIKeyFKOUNDHKAHOWIB-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.15
Rot. Bonds2

About (3,4-diaminophenyl)sulfonyl-methylcarbamic acid

(3,4-diaminophenyl)sulfonyl-methylcarbamic acid (PubChem CID 89179009) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is (3,4-diaminophenyl)sulfonyl-methylcarbamic acid.

Molecular Properties

Compound Name(3,4-diaminophenyl)sulfonyl-methylcarbamic acid
PubChem CID89179009
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Name(3,4-diaminophenyl)sulfonyl-methylcarbamic acid
SMILESCN(C(=O)O)S(=O)(=O)c1ccc(N)c(N)c1
InChIInChI=1S/C8H11N3O4S/c1-11(8(12)13)16(14,15)5-2-3-6(9)7(10)4-5/h2-4H,9-10H2,1H3,(H,12,13)
InChIKeyFKOUNDHKAHOWIB-UHFFFAOYSA-N
XLogP0.15
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3,4-diaminophenyl)sulfonyl-methylcarbamic 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

2-amino-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid
CID 154206653
4-amino-3-hydroxy-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 3024163
2-amino-5-ethylsulfonylbenzoic acid
CID 141345275
3-amino-4-bromo-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 115329228
3-amino-N-benzyl-4-ethyl-N-methylbenzenesulfonamide
CID 43257998
3-amino-4-fluoro-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 55061064
2-amino-5-tert-butylsulfonylbenzoic acid
CID 102742057
2-chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
2-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 43374844
4-[methyl-[(5-methylfuran-2-yl)methyl]sulfamoyl]phthalic acid
CID 154878088
3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 77171197
3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
CID 174568827

Frequently Asked Questions

What is the IUPAC name of (3,4-diaminophenyl)sulfonyl-methylcarbamic acid?
The IUPAC name of (3,4-diaminophenyl)sulfonyl-methylcarbamic acid (CID 89179009) is (3,4-diaminophenyl)sulfonyl-methylcarbamic acid.
What is the SMILES notation for (3,4-diaminophenyl)sulfonyl-methylcarbamic acid?
The canonical SMILES for (3,4-diaminophenyl)sulfonyl-methylcarbamic acid is CN(C(=O)O)S(=O)(=O)c1ccc(N)c(N)c1.
What is the InChIKey of (3,4-diaminophenyl)sulfonyl-methylcarbamic acid?
The InChIKey is FKOUNDHKAHOWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4S/c1-11(8(12)13)16(14,15)5-2-3-6(9)7(10)4-5/h2-4H,9-10H2,1H3,(H,12,13).
What are the key properties of (3,4-diaminophenyl)sulfonyl-methylcarbamic acid?
(3,4-diaminophenyl)sulfonyl-methylcarbamic acid has a molecular weight of 245.26 g/mol, XLogP of 0.15, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diaminophenyl)sulfonyl-methylcarbamic acid is sourced from PubChem (CID 89179009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).