4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

C28H23N5O8S2 — CID 53234844

IUPAC4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
SMILESO=C(Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H23N5O8S2/c34-27(19-8-12-22(13-9-19)32(36)37)30-21-10-6-20(7-11-21)28(35)31-43(40,41)24-14-15-25(26(18-24)33(38)39)29-16-17-42-23-4-2-1-3-5-23/h1-15,18,29H,16-17H2,(H,30,34)(H,31,35)
InChIKeyGWVZFUNWPAOEPL-UHFFFAOYSA-N
MW621.65 g/mol
LogP5.08
Rot. Bonds12

About 4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (PubChem CID 53234844) has the molecular formula C28H23N5O8S2 and a molecular weight of 621.65 g/mol. Its IUPAC name is 4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
PubChem CID53234844
Molecular FormulaC28H23N5O8S2
Molecular Weight621.65 g/mol
Exact Mass621.10
IUPAC Name4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
SMILESO=C(Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H23N5O8S2/c34-27(19-8-12-22(13-9-19)32(36)37)30-21-10-6-20(7-11-21)28(35)31-43(40,41)24-14-15-25(26(18-24)33(38)39)29-16-17-42-23-4-2-1-3-5-23/h1-15,18,29H,16-17H2,(H,30,34)(H,31,35)
InChIKeyGWVZFUNWPAOEPL-UHFFFAOYSA-N
XLogP5.08
TPSA190.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.65
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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
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
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-[(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
N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730355
4-(4-ethyl-4-methoxypiperidin-1-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730420

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (CID 53234844) is 4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is O=C(Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The InChIKey is GWVZFUNWPAOEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O8S2/c34-27(19-8-12-22(13-9-19)32(36)37)30-21-10-6-20(7-11-21)28(35)31-43(40,41)24-14-15-25(26(18-24)33(38)39)29-16-17-42-23-4-2-1-3-5-23/h1-15,18,29H,16-17H2,(H,30,34)(H,31,35).
What are the key properties of 4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide has a molecular weight of 621.65 g/mol, XLogP of 5.08, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 53234844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).