2-fluoro-N-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]benzamide

C28H23FN4O6S2 — CID 53234693

IUPAC2-fluoro-N-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]benzamide
SMILESO=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C28H23FN4O6S2/c29-24-9-5-4-8-23(24)28(35)31-20-12-10-19(11-13-20)27(34)32-41(38,39)22-14-15-25(26(18-22)33(36)37)30-16-17-40-21-6-2-1-3-7-21/h1-15,18,30H,16-17H2,(H,31,35)(H,32,34)
InChIKeyXTYVWLNNUKIEBG-UHFFFAOYSA-N
MW594.65 g/mol
LogP5.31
Rot. Bonds11

About 2-fluoro-N-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]benzamide

2-fluoro-N-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]benzamide (PubChem CID 53234693) has the molecular formula C28H23FN4O6S2 and a molecular weight of 594.65 g/mol. Its IUPAC name is 2-fluoro-N-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]benzamide
PubChem CID53234693
Molecular FormulaC28H23FN4O6S2
Molecular Weight594.65 g/mol
Exact Mass594.10
IUPAC Name2-fluoro-N-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]benzamide
SMILESO=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C28H23FN4O6S2/c29-24-9-5-4-8-23(24)28(35)31-20-12-10-19(11-13-20)27(34)32-41(38,39)22-14-15-25(26(18-22)33(36)37)30-16-17-40-21-6-2-1-3-7-21/h1-15,18,30H,16-17H2,(H,31,35)(H,32,34)
InChIKeyXTYVWLNNUKIEBG-UHFFFAOYSA-N
XLogP5.31
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.65
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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
4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 53234844
N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide
CID 134153984
4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 53235092
4-[[(2S)-2-acetamido-3-methylbutyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 141238340
N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730355
4-(4-acetylpiperazin-1-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 11649997
methyl N-[(2S)-3-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 53235094
4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730388
4-[(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 21307125
4-(2-chloroquinolin-8-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730498
4-[(2S)-2-acetamido-5-methylsulfanylpentanoyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 141238335

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]benzamide (CID 53234693) is 2-fluoro-N-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]benzamide is O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccccc2F)cc1.
What is the InChIKey of 2-fluoro-N-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]benzamide?
The InChIKey is XTYVWLNNUKIEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O6S2/c29-24-9-5-4-8-23(24)28(35)31-20-12-10-19(11-13-20)27(34)32-41(38,39)22-14-15-25(26(18-22)33(36)37)30-16-17-40-21-6-2-1-3-7-21/h1-15,18,30H,16-17H2,(H,31,35)(H,32,34).
What are the key properties of 2-fluoro-N-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]benzamide?
2-fluoro-N-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]benzamide has a molecular weight of 594.65 g/mol, XLogP of 5.31, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 53234693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).