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

C28H23FN4O6S2 — CID 53234695

IUPAC4-[(4-fluorobenzoyl)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(F)cc1
InChIInChI=1S/C28H23FN4O6S2/c29-21-10-6-19(7-11-21)27(34)31-22-12-8-20(9-13-22)28(35)32-41(38,39)24-14-15-25(26(18-24)33(36)37)30-16-17-40-23-4-2-1-3-5-23/h1-15,18,30H,16-17H2,(H,31,34)(H,32,35)
InChIKeyAZLAFCAERPLUTD-UHFFFAOYSA-N
MW594.65 g/mol
LogP5.31
Rot. Bonds11

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

4-[(4-fluorobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (PubChem CID 53234695) has the molecular formula C28H23FN4O6S2 and a molecular weight of 594.65 g/mol. Its IUPAC name is 4-[(4-fluorobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[(4-fluorobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
PubChem CID53234695
Molecular FormulaC28H23FN4O6S2
Molecular Weight594.65 g/mol
Exact Mass594.10
IUPAC Name4-[(4-fluorobenzoyl)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(F)cc1
InChIInChI=1S/C28H23FN4O6S2/c29-21-10-6-19(7-11-21)27(34)31-22-12-8-20(9-13-22)28(35)32-41(38,39)24-14-15-25(26(18-24)33(36)37)30-16-17-40-23-4-2-1-3-5-23/h1-15,18,30H,16-17H2,(H,31,34)(H,32,35)
InChIKeyAZLAFCAERPLUTD-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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[(4-fluorobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (CID 53234695) is 4-[(4-fluorobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[(4-fluorobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[(4-fluorobenzoyl)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(F)cc1.
What is the InChIKey of 4-[(4-fluorobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The InChIKey is AZLAFCAERPLUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O6S2/c29-21-10-6-19(7-11-21)27(34)31-22-12-8-20(9-13-22)28(35)32-41(38,39)24-14-15-25(26(18-24)33(36)37)30-16-17-40-23-4-2-1-3-5-23/h1-15,18,30H,16-17H2,(H,31,34)(H,32,35).
What are the key properties of 4-[(4-fluorobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
4-[(4-fluorobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide 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 4-[(4-fluorobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 53234695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).