5-hydroxy-1-N,3-N-bis[4-(4-nitrophenyl)sulfinylphenyl]benzene-1,3-dicarboxamide

C32H22N4O9S2 — CID 139626666

IUPAC5-hydroxy-1-N,3-N-bis[4-(4-nitrophenyl)sulfinylphenyl]benzene-1,3-dicarboxamide
SMILESO=C(Nc1ccc(S(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1cc(O)cc(C(=O)Nc2ccc(S(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C32H22N4O9S2/c37-26-18-20(31(38)33-22-1-9-27(10-2-22)46(44)29-13-5-24(6-14-29)35(40)41)17-21(19-26)32(39)34-23-3-11-28(12-4-23)47(45)30-15-7-25(8-16-30)36(42)43/h1-19,37H,(H,33,38)(H,34,39)
InChIKeyYLRPPEBPNVKUDI-UHFFFAOYSA-N
MW670.68 g/mol
LogP6.05
Rot. Bonds10

About 5-hydroxy-1-N,3-N-bis[4-(4-nitrophenyl)sulfinylphenyl]benzene-1,3-dicarboxamide

5-hydroxy-1-N,3-N-bis[4-(4-nitrophenyl)sulfinylphenyl]benzene-1,3-dicarboxamide (PubChem CID 139626666) has the molecular formula C32H22N4O9S2 and a molecular weight of 670.68 g/mol. Its IUPAC name is 5-hydroxy-1-N,3-N-bis[4-(4-nitrophenyl)sulfinylphenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-hydroxy-1-N,3-N-bis[4-(4-nitrophenyl)sulfinylphenyl]benzene-1,3-dicarboxamide
PubChem CID139626666
Molecular FormulaC32H22N4O9S2
Molecular Weight670.68 g/mol
Exact Mass670.08
IUPAC Name5-hydroxy-1-N,3-N-bis[4-(4-nitrophenyl)sulfinylphenyl]benzene-1,3-dicarboxamide
SMILESO=C(Nc1ccc(S(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1cc(O)cc(C(=O)Nc2ccc(S(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C32H22N4O9S2/c37-26-18-20(31(38)33-22-1-9-27(10-2-22)46(44)29-13-5-24(6-14-29)35(40)41)17-21(19-26)32(39)34-23-3-11-28(12-4-23)47(45)30-15-7-25(8-16-30)36(42)43/h1-19,37H,(H,33,38)(H,34,39)
InChIKeyYLRPPEBPNVKUDI-UHFFFAOYSA-N
XLogP6.05
TPSA198.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.68
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-hydroxy-1-N,3-N-bis[4-(4-nitrophenyl)sulfinylphenyl]benzene-1,3-dicarboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-N,3-N-bis[4-(4-nitrophenyl)sulfinylphenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-hydroxy-1-N,3-N-bis[4-(4-nitrophenyl)sulfinylphenyl]benzene-1,3-dicarboxamide (CID 139626666) is 5-hydroxy-1-N,3-N-bis[4-(4-nitrophenyl)sulfinylphenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-hydroxy-1-N,3-N-bis[4-(4-nitrophenyl)sulfinylphenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-hydroxy-1-N,3-N-bis[4-(4-nitrophenyl)sulfinylphenyl]benzene-1,3-dicarboxamide is O=C(Nc1ccc(S(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1cc(O)cc(C(=O)Nc2ccc(S(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1.
What is the InChIKey of 5-hydroxy-1-N,3-N-bis[4-(4-nitrophenyl)sulfinylphenyl]benzene-1,3-dicarboxamide?
The InChIKey is YLRPPEBPNVKUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N4O9S2/c37-26-18-20(31(38)33-22-1-9-27(10-2-22)46(44)29-13-5-24(6-14-29)35(40)41)17-21(19-26)32(39)34-23-3-11-28(12-4-23)47(45)30-15-7-25(8-16-30)36(42)43/h1-19,37H,(H,33,38)(H,34,39).
What are the key properties of 5-hydroxy-1-N,3-N-bis[4-(4-nitrophenyl)sulfinylphenyl]benzene-1,3-dicarboxamide?
5-hydroxy-1-N,3-N-bis[4-(4-nitrophenyl)sulfinylphenyl]benzene-1,3-dicarboxamide has a molecular weight of 670.68 g/mol, XLogP of 6.05, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-N,3-N-bis[4-(4-nitrophenyl)sulfinylphenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 139626666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).