sodium 5-hydroxy-4-[[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]naphthalene-1-sulfonate

C25H17F3N3NaO6S — CID 88801882

IUPACsodium 5-hydroxy-4-[[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]naphthalene-1-sulfonate
SMILESO=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cccc(O)c23)c1)Nc1cccc(C(F)(F)F)c1.[Na+]
InChIInChI=1S/C25H18F3N3O6S.Na/c26-25(27,28)15-5-2-7-17(13-15)30-24(34)29-16-6-1-4-14(12-16)23(33)31-19-10-11-21(38(35,36)37)18-8-3-9-20(32)22(18)19;/h1-13,32H,(H,31,33)(H2,29,30,34)(H,35,36,37);/q;+1/p-1
InChIKeyDMVHMOPYXTXAPW-UHFFFAOYSA-M
MW567.48 g/mol
LogP2.37
Rot. Bonds5

About sodium 5-hydroxy-4-[[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]naphthalene-1-sulfonate

sodium 5-hydroxy-4-[[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]naphthalene-1-sulfonate (PubChem CID 88801882) has the molecular formula C25H17F3N3NaO6S and a molecular weight of 567.48 g/mol. Its IUPAC name is sodium 5-hydroxy-4-[[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]naphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 5-hydroxy-4-[[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]naphthalene-1-sulfonate
PubChem CID88801882
Molecular FormulaC25H17F3N3NaO6S
Molecular Weight567.48 g/mol
Exact Mass567.07
IUPAC Namesodium 5-hydroxy-4-[[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]naphthalene-1-sulfonate
SMILESO=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cccc(O)c23)c1)Nc1cccc(C(F)(F)F)c1.[Na+]
InChIInChI=1S/C25H18F3N3O6S.Na/c26-25(27,28)15-5-2-7-17(13-15)30-24(34)29-16-6-1-4-14(12-16)23(33)31-19-10-11-21(38(35,36)37)18-8-3-9-20(32)22(18)19;/h1-13,32H,(H,31,33)(H2,29,30,34)(H,35,36,37);/q;+1/p-1
InChIKeyDMVHMOPYXTXAPW-UHFFFAOYSA-M
XLogP2.37
TPSA147.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.48
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium 5-hydroxy-4-[[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]naphthalene-1-sulfonate 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

N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
hexasodium;8-[[4-propan-2-yl-3-[[3-[[3-[[2-propan-2-yl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate
CID 10080218
3-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
CID 46577065
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
N-(2,2,2-trifluoroethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 162568619
8-[[3-[[3-[(4,8-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-3-methylnaphthalene-1,5-disulfonic acid
CID 58091300
8-[[3-[[3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 4466
3-(tert-butylsulfamoyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 8762521
tetrasodium;4-hydroxy-5-[[4-[[3-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2,7-disulfonate
CID 10056806
4-[[3-[[3-[[3-[[5-[(4,6-dimethyl-8-sulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-methylnaphthalene-1,7-disulfonate
CID 157205208
2-chloro-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 3609395

Frequently Asked Questions

What is the IUPAC name of sodium 5-hydroxy-4-[[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]naphthalene-1-sulfonate?
The IUPAC name of sodium 5-hydroxy-4-[[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]naphthalene-1-sulfonate (CID 88801882) is sodium 5-hydroxy-4-[[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]naphthalene-1-sulfonate.
What is the SMILES notation for sodium 5-hydroxy-4-[[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]naphthalene-1-sulfonate?
The canonical SMILES for sodium 5-hydroxy-4-[[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]naphthalene-1-sulfonate is O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cccc(O)c23)c1)Nc1cccc(C(F)(F)F)c1.[Na+].
What is the InChIKey of sodium 5-hydroxy-4-[[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]naphthalene-1-sulfonate?
The InChIKey is DMVHMOPYXTXAPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H18F3N3O6S.Na/c26-25(27,28)15-5-2-7-17(13-15)30-24(34)29-16-6-1-4-14(12-16)23(33)31-19-10-11-21(38(35,36)37)18-8-3-9-20(32)22(18)19;/h1-13,32H,(H,31,33)(H2,29,30,34)(H,35,36,37);/q;+1/p-1.
What are the key properties of sodium 5-hydroxy-4-[[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]naphthalene-1-sulfonate?
sodium 5-hydroxy-4-[[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]naphthalene-1-sulfonate has a molecular weight of 567.48 g/mol, XLogP of 2.37, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-hydroxy-4-[[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]naphthalene-1-sulfonate is sourced from PubChem (CID 88801882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).