2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonic acid

C24H20N4O7S2 — CID 5491134

IUPAC2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonic acid
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Nc1ccc(Nc2ccccc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C24H20N4O7S2/c29-28(30)23-16-20(36(31,32)27-18-9-5-2-6-10-18)12-14-21(23)26-19-11-13-22(24(15-19)37(33,34)35)25-17-7-3-1-4-8-17/h1-16,25-27H,(H,33,34,35)
InChIKeySACDZYZLZGGBFR-UHFFFAOYSA-N
MW540.58 g/mol
LogP5.13
Rot. Bonds9

About 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonic acid

2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonic acid (PubChem CID 5491134) has the molecular formula C24H20N4O7S2 and a molecular weight of 540.58 g/mol. Its IUPAC name is 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonic acid.

Molecular Properties

Compound Name2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonic acid
PubChem CID5491134
Molecular FormulaC24H20N4O7S2
Molecular Weight540.58 g/mol
Exact Mass540.08
IUPAC Name2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonic acid
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Nc1ccc(Nc2ccccc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C24H20N4O7S2/c29-28(30)23-16-20(36(31,32)27-18-9-5-2-6-10-18)12-14-21(23)26-19-11-13-22(24(15-19)37(33,34)35)25-17-7-3-1-4-8-17/h1-16,25-27H,(H,33,34,35)
InChIKeySACDZYZLZGGBFR-UHFFFAOYSA-N
XLogP5.13
TPSA167.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 55.13
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'}

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Related Compounds

Disperse Yellow 42
CID 21201
C.I. Acid Orange 3
CID 5284435
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
Benzenesulfonic acid, 5-[[2-nitro-4-[(phenylamino)sulfonyl]phenyl]amino]-2-(phenylamino)-, sodium salt (1:1)
CID 5490100
3-nitro-N-phenyl-4-(4-phenylpiperazin-1-yl)benzenesulfonamide
CID 3606715
4-[2,4-Dinitro-5-(4-sulfoanilino)anilino]benzenesulfonic acid
CID 155521535
Benzenamine, 4,4'-thiobis(N-(4-((chloromethyl)sulfonyl)-2-nitrophenyl)-
CID 42052
Benzenesulfonamide, N-butyl-3-nitro-4-(phenylamino)-
CID 116783

Frequently Asked Questions

What is the IUPAC name of 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonic acid?
The IUPAC name of 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonic acid (CID 5491134) is 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonic acid.
What is the SMILES notation for 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonic acid?
The canonical SMILES for 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonic acid is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Nc1ccc(Nc2ccccc2)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonic acid?
The InChIKey is SACDZYZLZGGBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O7S2/c29-28(30)23-16-20(36(31,32)27-18-9-5-2-6-10-18)12-14-21(23)26-19-11-13-22(24(15-19)37(33,34)35)25-17-7-3-1-4-8-17/h1-16,25-27H,(H,33,34,35).
What are the key properties of 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonic acid?
2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonic acid has a molecular weight of 540.58 g/mol, XLogP of 5.13, 9 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-(phenylsulfamoyl)anilino]benzenesulfonic acid is sourced from PubChem (CID 5491134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).