2-anilino-5-(2-nitro-4-sulfamoylanilino)benzenesulfonic acid

C18H16N4O7S2 — CID 5491135

IUPAC2-anilino-5-(2-nitro-4-sulfamoylanilino)benzenesulfonic acid
SMILESNS(=O)(=O)c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O7S2/c19-30(25,26)14-7-9-15(17(11-14)22(23)24)21-13-6-8-16(18(10-13)31(27,28)29)20-12-4-2-1-3-5-12/h1-11,20-21H,(H2,19,25,26)(H,27,28,29)
InChIKeyDTPZBFSWSXHTAX-UHFFFAOYSA-N
MW464.48 g/mol
LogP2.98
Rot. Bonds7

About 2-anilino-5-(2-nitro-4-sulfamoylanilino)benzenesulfonic acid

2-anilino-5-(2-nitro-4-sulfamoylanilino)benzenesulfonic acid (PubChem CID 5491135) has the molecular formula C18H16N4O7S2 and a molecular weight of 464.48 g/mol. Its IUPAC name is 2-anilino-5-(2-nitro-4-sulfamoylanilino)benzenesulfonic acid.

Molecular Properties

Compound Name2-anilino-5-(2-nitro-4-sulfamoylanilino)benzenesulfonic acid
PubChem CID5491135
Molecular FormulaC18H16N4O7S2
Molecular Weight464.48 g/mol
Exact Mass464.05
IUPAC Name2-anilino-5-(2-nitro-4-sulfamoylanilino)benzenesulfonic acid
SMILESNS(=O)(=O)c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O7S2/c19-30(25,26)14-7-9-15(17(11-14)22(23)24)21-13-6-8-16(18(10-13)31(27,28)29)20-12-4-2-1-3-5-12/h1-11,20-21H,(H2,19,25,26)(H,27,28,29)
InChIKeyDTPZBFSWSXHTAX-UHFFFAOYSA-N
XLogP2.98
TPSA181.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 2-anilino-5-(2-nitro-4-sulfamoylanilino)benzenesulfonic 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

Disperse Yellow 42
CID 21201
C.I. Acid Orange 3
CID 5284435
2-(4-Aminoanilino)-5-nitrobenzenesulphonic acid
CID 3265240
Benzenesulfonamide, 3-nitro-4-(phenylamino)-
CID 82980
Benzenesulfonic acid, 3,3'-[sulfonylbis[(2-nitro-4,1-phenylene)imino]]bis[6-(phenylamino)-, sodium salt (1:2)
CID 6454704
4-(p-Aminoanilino)-3-nitrobenzenesulphonic acid
CID 5464135
5-((2,4-Dinitrophenyl)amino)-2-(phenylamino)benzenesulfonic acid
CID 3344848
5-((4-(Aminosulphonyl)-2-nitrophenyl)amino)-2-((4-((4-(aminosulphonyl)-2-nitrophenyl)amino)phenyl)amino)benzenesulphonic acid
CID 5360390
4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide
CID 4018537
N-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 7963347
2-Anilino-5-nitrobenzenesulfonamide
CID 44586681
Benzenesulfonic acid, 5-[[2-nitro-4-[(phenylamino)sulfonyl]phenyl]amino]-2-(phenylamino)-, sodium salt (1:1)
CID 5490100

Frequently Asked Questions

What is the IUPAC name of 2-anilino-5-(2-nitro-4-sulfamoylanilino)benzenesulfonic acid?
The IUPAC name of 2-anilino-5-(2-nitro-4-sulfamoylanilino)benzenesulfonic acid (CID 5491135) is 2-anilino-5-(2-nitro-4-sulfamoylanilino)benzenesulfonic acid.
What is the SMILES notation for 2-anilino-5-(2-nitro-4-sulfamoylanilino)benzenesulfonic acid?
The canonical SMILES for 2-anilino-5-(2-nitro-4-sulfamoylanilino)benzenesulfonic acid is NS(=O)(=O)c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)O)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-anilino-5-(2-nitro-4-sulfamoylanilino)benzenesulfonic acid?
The InChIKey is DTPZBFSWSXHTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O7S2/c19-30(25,26)14-7-9-15(17(11-14)22(23)24)21-13-6-8-16(18(10-13)31(27,28)29)20-12-4-2-1-3-5-12/h1-11,20-21H,(H2,19,25,26)(H,27,28,29).
What are the key properties of 2-anilino-5-(2-nitro-4-sulfamoylanilino)benzenesulfonic acid?
2-anilino-5-(2-nitro-4-sulfamoylanilino)benzenesulfonic acid has a molecular weight of 464.48 g/mol, XLogP of 2.98, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5-(2-nitro-4-sulfamoylanilino)benzenesulfonic acid is sourced from PubChem (CID 5491135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).