5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

C35H27N5O9S2-2 — CID 5163953

IUPAC5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESNc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C=Cc4ccc(NC(=O)c5ccc(N)cc5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2)cc1
InChIInChI=1S/C35H29N5O9S2/c36-26-11-3-23(4-12-26)33(41)38-28-15-9-25(10-16-28)35(43)40-30-18-8-22(32(20-30)51(47,48)49)2-1-21-7-17-29(19-31(21)50(44,45)46)39-34(42)24-5-13-27(37)14-6-24/h1-20H,36-37H2,(H,38,41)(H,39,42)(H,40,43)(H,44,45,46)(H,47,48,49)/p-2
InChIKeyMBAYXHSGMOCFTK-UHFFFAOYSA-L
MW725.76 g/mol
LogP4.59
Rot. Bonds10

About 5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 5163953) has the molecular formula C35H27N5O9S2-2 and a molecular weight of 725.76 g/mol. Its IUPAC name is 5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Name5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
PubChem CID5163953
Molecular FormulaC35H27N5O9S2-2
Molecular Weight725.76 g/mol
Exact Mass725.13
IUPAC Name5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESNc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C=Cc4ccc(NC(=O)c5ccc(N)cc5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2)cc1
InChIInChI=1S/C35H29N5O9S2/c36-26-11-3-23(4-12-26)33(41)38-28-15-9-25(10-16-28)35(43)40-30-18-8-22(32(20-30)51(47,48)49)2-1-21-7-17-29(19-31(21)50(44,45)46)39-34(42)24-5-13-27(37)14-6-24/h1-20H,36-37H2,(H,38,41)(H,39,42)(H,40,43)(H,44,45,46)(H,47,48,49)/p-2
InChIKeyMBAYXHSGMOCFTK-UHFFFAOYSA-L
XLogP4.59
TPSA253.74 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.76
LogP ≤ 54.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid
CID 19734786
2-[2-[4-[[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(2-oxoethylsulfonyl)benzoyl]amino]benzenesulfonic acid
CID 173270175
2-[4-[(4-aminobenzoyl)amino]phenyl]sulfonylethanesulfonic acid
CID 11257609
4-amino-N-(4-aminophenyl)benzamide;ethanamine
CID 19078068
disodium;5-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 162017161
N-(4-aminophenyl)-4-ethenylbenzamide
CID 13082944
4-amino-N-[4-[3-amino-5-[4-[(4-aminobenzoyl)amino]phenyl]phenyl]phenyl]benzamide
CID 150367219
4-amino-N-[4-[[4-[(4-aminobenzoyl)amino]phenyl]diazenyl]phenyl]benzamide
CID 134597340
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
N-(4-aminophenyl)-4-(diaminomethylideneamino)benzamide
CID 12925886
3-amino-N-[3-[(4-aminobenzoyl)amino]phenyl]benzamide
CID 121331562
disodium;5-(propan-2-ylcarbamoylamino)-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 140612062

Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The IUPAC name of 5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 5163953) is 5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for 5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The canonical SMILES for 5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C=Cc4ccc(NC(=O)c5ccc(N)cc5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2)cc1.
What is the InChIKey of 5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The InChIKey is MBAYXHSGMOCFTK-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H29N5O9S2/c36-26-11-3-23(4-12-26)33(41)38-28-15-9-25(10-16-28)35(43)40-30-18-8-22(32(20-30)51(47,48)49)2-1-21-7-17-29(19-31(21)50(44,45)46)39-34(42)24-5-13-27(37)14-6-24/h1-20H,36-37H2,(H,38,41)(H,39,42)(H,40,43)(H,44,45,46)(H,47,48,49)/p-2.
What are the key properties of 5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 725.76 g/mol, XLogP of 4.59, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 5163953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).