(3-amino-2-nitrophenyl)-phenylsulfamic acid

C12H11N3O5S — CID 150131186

IUPAC(3-amino-2-nitrophenyl)-phenylsulfamic acid
SMILESNc1cccc(N(c2ccccc2)S(=O)(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O5S/c13-10-7-4-8-11(12(10)15(16)17)14(21(18,19)20)9-5-2-1-3-6-9/h1-8H,13H2,(H,18,19,20)
InChIKeyFBGWULFTJZWRKJ-UHFFFAOYSA-N
MW309.30 g/mol
LogP2.12
Rot. Bonds4

About (3-amino-2-nitrophenyl)-phenylsulfamic acid

(3-amino-2-nitrophenyl)-phenylsulfamic acid (PubChem CID 150131186) has the molecular formula C12H11N3O5S and a molecular weight of 309.30 g/mol. Its IUPAC name is (3-amino-2-nitrophenyl)-phenylsulfamic acid.

Molecular Properties

Compound Name(3-amino-2-nitrophenyl)-phenylsulfamic acid
PubChem CID150131186
Molecular FormulaC12H11N3O5S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name(3-amino-2-nitrophenyl)-phenylsulfamic acid
SMILESNc1cccc(N(c2ccccc2)S(=O)(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O5S/c13-10-7-4-8-11(12(10)15(16)17)14(21(18,19)20)9-5-2-1-3-6-9/h1-8H,13H2,(H,18,19,20)
InChIKeyFBGWULFTJZWRKJ-UHFFFAOYSA-N
XLogP2.12
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (3-amino-2-nitrophenyl)-phenylsulfamic 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-amino-2-nitrobenzenesulfonic acid
CID 22146051
2-(3-amino-N-methyl-2-nitroanilino)ethanol
CID 80771722
2-(3-amino-N-methyl-2-nitroanilino)ethyl-methylcarbamic acid
CID 69230228
3-N-(3,5-dimethylphenyl)-3-N-methyl-2-nitrobenzene-1,3-diamine
CID 80817426
3-N-ethyl-3-N-(2-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80754221
3-(3-amino-N-methyl-2-nitroanilino)-N-methylpropanamide
CID 106918451
sodium 3-amino-2-nitrobenzenesulfonate
CID 101305367
potassium 3-amino-2-nitrobenzenesulfonate
CID 101305376
2-nitro-3-(2-phenylethynyl)aniline
CID 67280396
3-N-[1-(2-chlorophenyl)ethyl]-3-N-methyl-2-nitrobenzene-1,3-diamine
CID 80808517
4-amino-2,3-dinitrobenzenesulfonic acid
CID 54502813
2-nitro-3-(2-phenylethenyl)aniline
CID 67709956

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-nitrophenyl)-phenylsulfamic acid?
The IUPAC name of (3-amino-2-nitrophenyl)-phenylsulfamic acid (CID 150131186) is (3-amino-2-nitrophenyl)-phenylsulfamic acid.
What is the SMILES notation for (3-amino-2-nitrophenyl)-phenylsulfamic acid?
The canonical SMILES for (3-amino-2-nitrophenyl)-phenylsulfamic acid is Nc1cccc(N(c2ccccc2)S(=O)(=O)O)c1[N+](=O)[O-].
What is the InChIKey of (3-amino-2-nitrophenyl)-phenylsulfamic acid?
The InChIKey is FBGWULFTJZWRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5S/c13-10-7-4-8-11(12(10)15(16)17)14(21(18,19)20)9-5-2-1-3-6-9/h1-8H,13H2,(H,18,19,20).
What are the key properties of (3-amino-2-nitrophenyl)-phenylsulfamic acid?
(3-amino-2-nitrophenyl)-phenylsulfamic acid has a molecular weight of 309.30 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-nitrophenyl)-phenylsulfamic acid is sourced from PubChem (CID 150131186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).