4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide

C29H26FN3O6S2 — CID 22730161

IUPAC4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(NC(CCO)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C29H26FN3O6S2/c30-23-12-10-21(11-13-23)20-6-8-22(9-7-20)29(35)32-41(38,39)26-14-15-27(28(18-26)33(36)37)31-24(16-17-34)19-40-25-4-2-1-3-5-25/h1-15,18,24,31,34H,16-17,19H2,(H,32,35)
InChIKeyWPHAQRRHLHTJIG-UHFFFAOYSA-N
MW595.67 g/mol
LogP5.47
Rot. Bonds12

About 4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide

4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 22730161) has the molecular formula C29H26FN3O6S2 and a molecular weight of 595.67 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
PubChem CID22730161
Molecular FormulaC29H26FN3O6S2
Molecular Weight595.67 g/mol
Exact Mass595.12
IUPAC Name4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(NC(CCO)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C29H26FN3O6S2/c30-23-12-10-21(11-13-23)20-6-8-22(9-7-20)29(35)32-41(38,39)26-14-15-27(28(18-26)33(36)37)31-24(16-17-34)19-40-25-4-2-1-3-5-25/h1-15,18,24,31,34H,16-17,19H2,(H,32,35)
InChIKeyWPHAQRRHLHTJIG-UHFFFAOYSA-N
XLogP5.47
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 155569283
4-(4-fluorophenyl)-N-[4-[[1-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 22730133
N-[4-[[1-(tert-butylcarbamoylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730874
N-[4-[[(2R)-4-[[4-(hydroxyamino)-4-oxobutyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methylbenzamide
CID 143645803
N-[4-[[3-(dimethylamino)-2-phenylsulfanylpropyl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730672
N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730355
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-dimethylarsanyl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 87692795
4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 134150783
N-[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-methylsulfonylphenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 52941663
4-(8-azaspiro[4.5]decan-8-yl)-N-[4-[[6-[(2-hydroxyacetyl)amino]-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 22730841
N-[4-[[(2R)-6-(dimethylamino)-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4,4-dimethylpiperidin-1-yl)benzamide
CID 11721651
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 67069329

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide (CID 22730161) is 4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(NC(CCO)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide?
The InChIKey is WPHAQRRHLHTJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O6S2/c30-23-12-10-21(11-13-23)20-6-8-22(9-7-20)29(35)32-41(38,39)26-14-15-27(28(18-26)33(36)37)31-24(16-17-34)19-40-25-4-2-1-3-5-25/h1-15,18,24,31,34H,16-17,19H2,(H,32,35).
What are the key properties of 4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide?
4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 595.67 g/mol, XLogP of 5.47, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 22730161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).