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

C24H21N7O11S3 — CID 5360390

IUPAC5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonic acid
SMILESNS(=O)(=O)c1ccc(Nc2ccc(Nc3ccc(Nc4ccc(S(N)(=O)=O)cc4[N+](=O)[O-])cc3S(=O)(=O)O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H21N7O11S3/c25-43(36,37)17-6-9-19(22(12-17)30(32)33)27-14-1-3-15(4-2-14)28-21-8-5-16(11-24(21)45(40,41)42)29-20-10-7-18(44(26,38)39)13-23(20)31(34)35/h1-13,27-29H,(H2,25,36,37)(H2,26,38,39)(H,40,41,42)
InChIKeyMLOVXTFKTATMKP-UHFFFAOYSA-N
MW679.67 g/mol
LogP3.28
Rot. Bonds11

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

5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonic acid (PubChem CID 5360390) has the molecular formula C24H21N7O11S3 and a molecular weight of 679.67 g/mol. Its IUPAC name is 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonic acid.

Molecular Properties

Compound Name5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonic acid
PubChem CID5360390
Molecular FormulaC24H21N7O11S3
Molecular Weight679.67 g/mol
Exact Mass679.05
IUPAC Name5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonic acid
SMILESNS(=O)(=O)c1ccc(Nc2ccc(Nc3ccc(Nc4ccc(S(N)(=O)=O)cc4[N+](=O)[O-])cc3S(=O)(=O)O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H21N7O11S3/c25-43(36,37)17-6-9-19(22(12-17)30(32)33)27-14-1-3-15(4-2-14)28-21-8-5-16(11-24(21)45(40,41)42)29-20-10-7-18(44(26,38)39)13-23(20)31(34)35/h1-13,27-29H,(H2,25,36,37)(H2,26,38,39)(H,40,41,42)
InChIKeyMLOVXTFKTATMKP-UHFFFAOYSA-N
XLogP3.28
TPSA297.06 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.67
LogP ≤ 53.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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
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
Benzenesulfonic acid, 4-[2-[4-[(2-nitrophenyl)amino]phenyl]diazenyl]-, sodium salt (1:1)
CID 171770
Benzenesulfonic acid, 5-[[4-(aminosulfonyl)-2-nitrophenyl]amino]-2-[[4-[[4-(aminosulfonyl)-2-nitrophenyl]amino]phenyl]amino]-, sodium salt (1:1)
CID 5489760

Frequently Asked Questions

What is the IUPAC name of 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonic acid?
The IUPAC name of 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonic acid (CID 5360390) is 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonic acid.
What is the SMILES notation for 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonic acid?
The canonical SMILES for 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonic acid is NS(=O)(=O)c1ccc(Nc2ccc(Nc3ccc(Nc4ccc(S(N)(=O)=O)cc4[N+](=O)[O-])cc3S(=O)(=O)O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonic acid?
The InChIKey is MLOVXTFKTATMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O11S3/c25-43(36,37)17-6-9-19(22(12-17)30(32)33)27-14-1-3-15(4-2-14)28-21-8-5-16(11-24(21)45(40,41)42)29-20-10-7-18(44(26,38)39)13-23(20)31(34)35/h1-13,27-29H,(H2,25,36,37)(H2,26,38,39)(H,40,41,42).
What are the key properties of 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonic acid?
5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonic acid has a molecular weight of 679.67 g/mol, XLogP of 3.28, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonic acid is sourced from PubChem (CID 5360390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).