4-[4-(dimethylamino)anilino]-5-[4-(dimethylamino)-N-(4-methylphenyl)sulfonylanilino]-2-hydroxy-N-(4-nitrophenyl)benzamide

C36H36N6O6S — CID 144892167

IUPAC4-[4-(dimethylamino)anilino]-5-[4-(dimethylamino)-N-(4-methylphenyl)sulfonylanilino]-2-hydroxy-N-(4-nitrophenyl)benzamide
SMILESCc1ccc(S(=O)(=O)N(c2ccc(N(C)C)cc2)c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(O)cc2Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C36H36N6O6S/c1-24-6-20-31(21-7-24)49(47,48)41(29-18-16-28(17-19-29)40(4)5)34-22-32(36(44)38-26-10-14-30(15-11-26)42(45)46)35(43)23-33(34)37-25-8-12-27(13-9-25)39(2)3/h6-23,37,43H,1-5H3,(H,38,44)
InChIKeyNYKUAAYCXHMWTJ-UHFFFAOYSA-N
MW680.79 g/mol
LogP7.26
Rot. Bonds11

About 4-[4-(dimethylamino)anilino]-5-[4-(dimethylamino)-N-(4-methylphenyl)sulfonylanilino]-2-hydroxy-N-(4-nitrophenyl)benzamide

4-[4-(dimethylamino)anilino]-5-[4-(dimethylamino)-N-(4-methylphenyl)sulfonylanilino]-2-hydroxy-N-(4-nitrophenyl)benzamide (PubChem CID 144892167) has the molecular formula C36H36N6O6S and a molecular weight of 680.79 g/mol. Its IUPAC name is 4-[4-(dimethylamino)anilino]-5-[4-(dimethylamino)-N-(4-methylphenyl)sulfonylanilino]-2-hydroxy-N-(4-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-[4-(dimethylamino)anilino]-5-[4-(dimethylamino)-N-(4-methylphenyl)sulfonylanilino]-2-hydroxy-N-(4-nitrophenyl)benzamide
PubChem CID144892167
Molecular FormulaC36H36N6O6S
Molecular Weight680.79 g/mol
Exact Mass680.24
IUPAC Name4-[4-(dimethylamino)anilino]-5-[4-(dimethylamino)-N-(4-methylphenyl)sulfonylanilino]-2-hydroxy-N-(4-nitrophenyl)benzamide
SMILESCc1ccc(S(=O)(=O)N(c2ccc(N(C)C)cc2)c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(O)cc2Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C36H36N6O6S/c1-24-6-20-31(21-7-24)49(47,48)41(29-18-16-28(17-19-29)40(4)5)34-22-32(36(44)38-26-10-14-30(15-11-26)42(45)46)35(43)23-33(34)37-25-8-12-27(13-9-25)39(2)3/h6-23,37,43H,1-5H3,(H,38,44)
InChIKeyNYKUAAYCXHMWTJ-UHFFFAOYSA-N
XLogP7.26
TPSA148.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.79
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
1-[4-(dimethylamino)phenyl]-3-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]urea
CID 59550835
2-hydrazinyl-N-(4-methylphenyl)-5-nitrobenzamide
CID 62241799
2-hydroxy-4-nitro-N-(4-nitrophenyl)benzamide
CID 18931505
N-[4-(dimethylsulfamoyl)phenyl]-4-nitrobenzamide
CID 2672860
2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide
CID 9188395
2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)benzamide
CID 126262288
2-fluoro-N-(4-methylphenyl)-5-nitrobenzamide
CID 43377467
N-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide
CID 138964828
N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 870378
N-(2-chloro-4-nitrophenyl)-4-(dimethylamino)-2-hydroxybenzamide
CID 58865815
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)anilino]-5-[4-(dimethylamino)-N-(4-methylphenyl)sulfonylanilino]-2-hydroxy-N-(4-nitrophenyl)benzamide?
The IUPAC name of 4-[4-(dimethylamino)anilino]-5-[4-(dimethylamino)-N-(4-methylphenyl)sulfonylanilino]-2-hydroxy-N-(4-nitrophenyl)benzamide (CID 144892167) is 4-[4-(dimethylamino)anilino]-5-[4-(dimethylamino)-N-(4-methylphenyl)sulfonylanilino]-2-hydroxy-N-(4-nitrophenyl)benzamide.
What is the SMILES notation for 4-[4-(dimethylamino)anilino]-5-[4-(dimethylamino)-N-(4-methylphenyl)sulfonylanilino]-2-hydroxy-N-(4-nitrophenyl)benzamide?
The canonical SMILES for 4-[4-(dimethylamino)anilino]-5-[4-(dimethylamino)-N-(4-methylphenyl)sulfonylanilino]-2-hydroxy-N-(4-nitrophenyl)benzamide is Cc1ccc(S(=O)(=O)N(c2ccc(N(C)C)cc2)c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(O)cc2Nc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-[4-(dimethylamino)anilino]-5-[4-(dimethylamino)-N-(4-methylphenyl)sulfonylanilino]-2-hydroxy-N-(4-nitrophenyl)benzamide?
The InChIKey is NYKUAAYCXHMWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O6S/c1-24-6-20-31(21-7-24)49(47,48)41(29-18-16-28(17-19-29)40(4)5)34-22-32(36(44)38-26-10-14-30(15-11-26)42(45)46)35(43)23-33(34)37-25-8-12-27(13-9-25)39(2)3/h6-23,37,43H,1-5H3,(H,38,44).
What are the key properties of 4-[4-(dimethylamino)anilino]-5-[4-(dimethylamino)-N-(4-methylphenyl)sulfonylanilino]-2-hydroxy-N-(4-nitrophenyl)benzamide?
4-[4-(dimethylamino)anilino]-5-[4-(dimethylamino)-N-(4-methylphenyl)sulfonylanilino]-2-hydroxy-N-(4-nitrophenyl)benzamide has a molecular weight of 680.79 g/mol, XLogP of 7.26, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)anilino]-5-[4-(dimethylamino)-N-(4-methylphenyl)sulfonylanilino]-2-hydroxy-N-(4-nitrophenyl)benzamide is sourced from PubChem (CID 144892167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).