trisodium;4-[[3-(phenylcarbamoyl)-5-[(4-sulfonatophenyl)carbamoyl]benzoyl]amino]benzenesulfonate

C27H18N3Na3O9S2 — CID 59078010

IUPACtrisodium;4-[[3-(phenylcarbamoyl)-5-[(4-sulfonatophenyl)carbamoyl]benzoyl]amino]benzenesulfonate
SMILESO=C(Nc1cc[c-]cc1)c1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C27H20N3O9S2.3Na/c31-25(28-20-4-2-1-3-5-20)17-14-18(26(32)29-21-6-10-23(11-7-21)40(34,35)36)16-19(15-17)27(33)30-22-8-12-24(13-9-22)41(37,38)39;;;/h2-16H,(H,28,31)(H,29,32)(H,30,33)(H,34,35,36)(H,37,38,39);;;/q-1;3*+1/p-2
InChIKeyAVHUDSHBJMWZQN-UHFFFAOYSA-L
MW661.56 g/mol
LogP-5.94
Rot. Bonds8

About trisodium;4-[[3-(phenylcarbamoyl)-5-[(4-sulfonatophenyl)carbamoyl]benzoyl]amino]benzenesulfonate

trisodium;4-[[3-(phenylcarbamoyl)-5-[(4-sulfonatophenyl)carbamoyl]benzoyl]amino]benzenesulfonate (PubChem CID 59078010) has the molecular formula C27H18N3Na3O9S2 and a molecular weight of 661.56 g/mol. Its IUPAC name is trisodium;4-[[3-(phenylcarbamoyl)-5-[(4-sulfonatophenyl)carbamoyl]benzoyl]amino]benzenesulfonate.

Molecular Properties

Compound Nametrisodium;4-[[3-(phenylcarbamoyl)-5-[(4-sulfonatophenyl)carbamoyl]benzoyl]amino]benzenesulfonate
PubChem CID59078010
Molecular FormulaC27H18N3Na3O9S2
Molecular Weight661.56 g/mol
Exact Mass661.02
IUPAC Nametrisodium;4-[[3-(phenylcarbamoyl)-5-[(4-sulfonatophenyl)carbamoyl]benzoyl]amino]benzenesulfonate
SMILESO=C(Nc1cc[c-]cc1)c1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C27H20N3O9S2.3Na/c31-25(28-20-4-2-1-3-5-20)17-14-18(26(32)29-21-6-10-23(11-7-21)40(34,35)36)16-19(15-17)27(33)30-22-8-12-24(13-9-22)41(37,38)39;;;/h2-16H,(H,28,31)(H,29,32)(H,30,33)(H,34,35,36)(H,37,38,39);;;/q-1;3*+1/p-2
InChIKeyAVHUDSHBJMWZQN-UHFFFAOYSA-L
XLogP-5.94
TPSA201.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.56
LogP ≤ 5-5.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze trisodium;4-[[3-(phenylcarbamoyl)-5-[(4-sulfonatophenyl)carbamoyl]benzoyl]amino]benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

barium(2+);bis(3-(phenylcarbamoyl)benzenesulfonate);hydrate
CID 2749173
trisodium;4-[[3,5-bis[(4-carboxylatophenyl)carbamoyl]benzoyl]amino]benzoate
CID 144812184
sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate
CID 3019588
disodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate
CID 11714927
sodium 4-[(2-bromoacetyl)amino]benzenesulfonate
CID 20688392
1-N,3-N,5-N-tris(4-iodophenyl)benzene-1,3,5-tricarboxamide
CID 102258249
1-N,3-N,5-N-tris(4-propan-2-ylphenyl)benzene-1,3,5-tricarboxamide
CID 67992142
4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride
CID 158960511
3,5-ditert-butyl-N-(4-sulfamoylphenyl)benzamide
CID 2322744
4-(pyridine-4-carbonylamino)benzenesulfonic acid
CID 25248911
lithium 3-[[3-(methanesulfonamido)phenyl]carbamoyl]benzenesulfonate
CID 20769669
3,5-dichloro-N-(4-chlorophenyl)benzamide
CID 3382216

Frequently Asked Questions

What is the IUPAC name of trisodium;4-[[3-(phenylcarbamoyl)-5-[(4-sulfonatophenyl)carbamoyl]benzoyl]amino]benzenesulfonate?
The IUPAC name of trisodium;4-[[3-(phenylcarbamoyl)-5-[(4-sulfonatophenyl)carbamoyl]benzoyl]amino]benzenesulfonate (CID 59078010) is trisodium;4-[[3-(phenylcarbamoyl)-5-[(4-sulfonatophenyl)carbamoyl]benzoyl]amino]benzenesulfonate.
What is the SMILES notation for trisodium;4-[[3-(phenylcarbamoyl)-5-[(4-sulfonatophenyl)carbamoyl]benzoyl]amino]benzenesulfonate?
The canonical SMILES for trisodium;4-[[3-(phenylcarbamoyl)-5-[(4-sulfonatophenyl)carbamoyl]benzoyl]amino]benzenesulfonate is O=C(Nc1cc[c-]cc1)c1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-[[3-(phenylcarbamoyl)-5-[(4-sulfonatophenyl)carbamoyl]benzoyl]amino]benzenesulfonate?
The InChIKey is AVHUDSHBJMWZQN-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H20N3O9S2.3Na/c31-25(28-20-4-2-1-3-5-20)17-14-18(26(32)29-21-6-10-23(11-7-21)40(34,35)36)16-19(15-17)27(33)30-22-8-12-24(13-9-22)41(37,38)39;;;/h2-16H,(H,28,31)(H,29,32)(H,30,33)(H,34,35,36)(H,37,38,39);;;/q-1;3*+1/p-2.
What are the key properties of trisodium;4-[[3-(phenylcarbamoyl)-5-[(4-sulfonatophenyl)carbamoyl]benzoyl]amino]benzenesulfonate?
trisodium;4-[[3-(phenylcarbamoyl)-5-[(4-sulfonatophenyl)carbamoyl]benzoyl]amino]benzenesulfonate has a molecular weight of 661.56 g/mol, XLogP of -5.94, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-[[3-(phenylcarbamoyl)-5-[(4-sulfonatophenyl)carbamoyl]benzoyl]amino]benzenesulfonate is sourced from PubChem (CID 59078010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).