2-[2-[4-[[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(2-oxoethylsulfonyl)benzoyl]amino]benzenesulfonic acid

C32H27N3O14S4 — CID 173270175

IUPAC2-[2-[4-[[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(2-oxoethylsulfonyl)benzoyl]amino]benzenesulfonic acid
SMILESNC(=O)CS(=O)(=O)c1ccc(C(=O)Nc2ccc(C=Cc3ccc(NC(=O)c4ccc(S(=O)(=O)CC=O)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C32H27N3O14S4/c33-30(37)19-51(42,43)27-13-7-23(8-14-27)32(39)35-25-10-4-21(29(18-25)53(47,48)49)2-1-20-3-9-24(17-28(20)52(44,45)46)34-31(38)22-5-11-26(12-6-22)50(40,41)16-15-36/h1-15,17-18H,16,19H2,(H2,33,37)(H,34,38)(H,35,39)(H,44,45,46)(H,47,48,49)
InChIKeyPHKWEDNVAAEVET-UHFFFAOYSA-N
MW805.84 g/mol
LogP2.09
Rot. Bonds14

About 2-[2-[4-[[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(2-oxoethylsulfonyl)benzoyl]amino]benzenesulfonic acid

2-[2-[4-[[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(2-oxoethylsulfonyl)benzoyl]amino]benzenesulfonic acid (PubChem CID 173270175) has the molecular formula C32H27N3O14S4 and a molecular weight of 805.84 g/mol. Its IUPAC name is 2-[2-[4-[[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(2-oxoethylsulfonyl)benzoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-[4-[[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(2-oxoethylsulfonyl)benzoyl]amino]benzenesulfonic acid
PubChem CID173270175
Molecular FormulaC32H27N3O14S4
Molecular Weight805.84 g/mol
Exact Mass805.04
IUPAC Name2-[2-[4-[[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(2-oxoethylsulfonyl)benzoyl]amino]benzenesulfonic acid
SMILESNC(=O)CS(=O)(=O)c1ccc(C(=O)Nc2ccc(C=Cc3ccc(NC(=O)c4ccc(S(=O)(=O)CC=O)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C32H27N3O14S4/c33-30(37)19-51(42,43)27-13-7-23(8-14-27)32(39)35-25-10-4-21(29(18-25)53(47,48)49)2-1-20-3-9-24(17-28(20)52(44,45)46)34-31(38)22-5-11-26(12-6-22)50(40,41)16-15-36/h1-15,17-18H,16,19H2,(H2,33,37)(H,34,38)(H,35,39)(H,44,45,46)(H,47,48,49)
InChIKeyPHKWEDNVAAEVET-UHFFFAOYSA-N
XLogP2.09
TPSA295.38 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.84
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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
5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 5163953
5-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-[2-[4-[(4-methylsulfonyl-3-nitrobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54196409
5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid
CID 19734786
sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54611301
4-(2-amino-2-oxoethyl)sulfonyl-N-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]benzamide
CID 136514551
5-[(2-cyanoacetyl)amino]-2-[2-(4-sulfophenyl)ethenyl]benzenesulfonic acid
CID 168523064
5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 89315900
sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71486826
sodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54611291
2-[4-[(4-aminobenzoyl)amino]phenyl]sulfonylethanesulfonic acid
CID 11257609
5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid
CID 118861935

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(2-oxoethylsulfonyl)benzoyl]amino]benzenesulfonic acid?
The IUPAC name of 2-[2-[4-[[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(2-oxoethylsulfonyl)benzoyl]amino]benzenesulfonic acid (CID 173270175) is 2-[2-[4-[[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(2-oxoethylsulfonyl)benzoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-[2-[4-[[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(2-oxoethylsulfonyl)benzoyl]amino]benzenesulfonic acid?
The canonical SMILES for 2-[2-[4-[[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(2-oxoethylsulfonyl)benzoyl]amino]benzenesulfonic acid is NC(=O)CS(=O)(=O)c1ccc(C(=O)Nc2ccc(C=Cc3ccc(NC(=O)c4ccc(S(=O)(=O)CC=O)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 2-[2-[4-[[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(2-oxoethylsulfonyl)benzoyl]amino]benzenesulfonic acid?
The InChIKey is PHKWEDNVAAEVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O14S4/c33-30(37)19-51(42,43)27-13-7-23(8-14-27)32(39)35-25-10-4-21(29(18-25)53(47,48)49)2-1-20-3-9-24(17-28(20)52(44,45)46)34-31(38)22-5-11-26(12-6-22)50(40,41)16-15-36/h1-15,17-18H,16,19H2,(H2,33,37)(H,34,38)(H,35,39)(H,44,45,46)(H,47,48,49).
What are the key properties of 2-[2-[4-[[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(2-oxoethylsulfonyl)benzoyl]amino]benzenesulfonic acid?
2-[2-[4-[[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(2-oxoethylsulfonyl)benzoyl]amino]benzenesulfonic acid has a molecular weight of 805.84 g/mol, XLogP of 2.09, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(2-oxoethylsulfonyl)benzoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 173270175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).