N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide

C27H21ClFN3O5S2 — CID 22730355

IUPACN-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
SMILESO=C(NS(=O)(=O)c1ccc(NCCSc2ccc(Cl)cc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H21ClFN3O5S2/c28-21-7-11-23(12-8-21)38-16-15-30-25-14-13-24(17-26(25)32(34)35)39(36,37)31-27(33)20-3-1-18(2-4-20)19-5-9-22(29)10-6-19/h1-14,17,30H,15-16H2,(H,31,33)
InChIKeyZQJMCXIRIDOGIO-UHFFFAOYSA-N
MW586.07 g/mol
LogP6.38
Rot. Bonds10

About N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide

N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide (PubChem CID 22730355) has the molecular formula C27H21ClFN3O5S2 and a molecular weight of 586.07 g/mol. Its IUPAC name is N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide.

Molecular Properties

Compound NameN-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
PubChem CID22730355
Molecular FormulaC27H21ClFN3O5S2
Molecular Weight586.07 g/mol
Exact Mass585.06
IUPAC NameN-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
SMILESO=C(NS(=O)(=O)c1ccc(NCCSc2ccc(Cl)cc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H21ClFN3O5S2/c28-21-7-11-23(12-8-21)38-16-15-30-25-14-13-24(17-26(25)32(34)35)39(36,37)31-27(33)20-3-1-18(2-4-20)19-5-9-22(29)10-6-19/h1-14,17,30H,15-16H2,(H,31,33)
InChIKeyZQJMCXIRIDOGIO-UHFFFAOYSA-N
XLogP6.38
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.07
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-[(4-chlorobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 53234768
2-fluoro-N-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]benzamide
CID 53234693
4-(2-chloroquinolin-8-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730498
N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730610
4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 53234844
4-[(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 21307125
4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
CID 22730161
N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide
CID 134153984
4-[[(2S)-2-acetamido-3-methylbutyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 141238340
4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730388
4-(4-acetylpiperazin-1-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 11649997
N-[4-[[3-(dimethylamino)-2-phenylsulfanylpropyl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730672

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide?
The IUPAC name of N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide (CID 22730355) is N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide.
What is the SMILES notation for N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide?
The canonical SMILES for N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide is O=C(NS(=O)(=O)c1ccc(NCCSc2ccc(Cl)cc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide?
The InChIKey is ZQJMCXIRIDOGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O5S2/c28-21-7-11-23(12-8-21)38-16-15-30-25-14-13-24(17-26(25)32(34)35)39(36,37)31-27(33)20-3-1-18(2-4-20)19-5-9-22(29)10-6-19/h1-14,17,30H,15-16H2,(H,31,33).
What are the key properties of N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide?
N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide has a molecular weight of 586.07 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide is sourced from PubChem (CID 22730355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).