5-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-[2-[4-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C30H24N4O16S4 — CID 54196409

IUPAC5-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-[2-[4-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccc(C=Cc3ccc(NC(=O)c4ccc(S(C)(=O)=O)c([N+](=O)[O-])c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C30H24N4O16S4/c1-51(41,42)25-11-7-19(13-23(25)33(37)38)29(35)31-21-9-5-17(27(15-21)53(45,46)47)3-4-18-6-10-22(16-28(18)54(48,49)50)32-30(36)20-8-12-26(52(2,43)44)24(14-20)34(39)40/h3-16H,1-2H3,(H,31,35)(H,32,36)(H,45,46,47)(H,48,49,50)
InChIKeyPMCTUSFLRXIBPG-UHFFFAOYSA-N
MW824.80 g/mol
LogP3.48
Rot. Bonds12

About 5-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-[2-[4-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-[2-[4-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 54196409) has the molecular formula C30H24N4O16S4 and a molecular weight of 824.80 g/mol. Its IUPAC name is 5-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-[2-[4-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-[2-[4-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID54196409
Molecular FormulaC30H24N4O16S4
Molecular Weight824.80 g/mol
Exact Mass824.01
IUPAC Name5-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-[2-[4-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccc(C=Cc3ccc(NC(=O)c4ccc(S(C)(=O)=O)c([N+](=O)[O-])c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C30H24N4O16S4/c1-51(41,42)25-11-7-19(13-23(25)33(37)38)29(35)31-21-9-5-17(27(15-21)53(45,46)47)3-4-18-6-10-22(16-28(18)54(48,49)50)32-30(36)20-8-12-26(52(2,43)44)24(14-20)34(39)40/h3-16H,1-2H3,(H,31,35)(H,32,36)(H,45,46,47)(H,48,49,50)
InChIKeyPMCTUSFLRXIBPG-UHFFFAOYSA-N
XLogP3.48
TPSA321.50 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.80
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluorophenyl)-4-methylsulfonyl-3-nitrobenzamide
CID 26114846
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-4-methylsulfonyl-3-nitrobenzamide
CID 4849467
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-4-methyl-3-nitrobenzamide
CID 25435478
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide
CID 112759832
2-[2-[4-[[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(2-oxoethylsulfonyl)benzoyl]amino]benzenesulfonic acid
CID 173270175
5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-[(E)-2-[4-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 22628989
sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54611301
5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 5163953
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
CID 17111352
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620157

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-[2-[4-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-[2-[4-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 54196409) is 5-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-[2-[4-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-[2-[4-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-[2-[4-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is CS(=O)(=O)c1ccc(C(=O)Nc2ccc(C=Cc3ccc(NC(=O)c4ccc(S(C)(=O)=O)c([N+](=O)[O-])c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1[N+](=O)[O-].
What is the InChIKey of 5-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-[2-[4-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is PMCTUSFLRXIBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O16S4/c1-51(41,42)25-11-7-19(13-23(25)33(37)38)29(35)31-21-9-5-17(27(15-21)53(45,46)47)3-4-18-6-10-22(16-28(18)54(48,49)50)32-30(36)20-8-12-26(52(2,43)44)24(14-20)34(39)40/h3-16H,1-2H3,(H,31,35)(H,32,36)(H,45,46,47)(H,48,49,50).
What are the key properties of 5-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-[2-[4-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-[2-[4-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 824.80 g/mol, XLogP of 3.48, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-[2-[4-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 54196409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).