N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide

C30H28N4O6S2 — CID 134153984

IUPACN-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide
SMILESO=C(CCc1ccccc1)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C30H28N4O6S2/c35-29(18-11-22-7-3-1-4-8-22)32-24-14-12-23(13-15-24)30(36)33-42(39,40)26-16-17-27(28(21-26)34(37)38)31-19-20-41-25-9-5-2-6-10-25/h1-10,12-17,21,31H,11,18-20H2,(H,32,35)(H,33,36)
InChIKeyNNNSNOXNCDVQGR-UHFFFAOYSA-N
MW604.71 g/mol
LogP5.49
Rot. Bonds13

About N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide

N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide (PubChem CID 134153984) has the molecular formula C30H28N4O6S2 and a molecular weight of 604.71 g/mol. Its IUPAC name is N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide.

Molecular Properties

Compound NameN-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide
PubChem CID134153984
Molecular FormulaC30H28N4O6S2
Molecular Weight604.71 g/mol
Exact Mass604.15
IUPAC NameN-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide
SMILESO=C(CCc1ccccc1)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C30H28N4O6S2/c35-29(18-11-22-7-3-1-4-8-22)32-24-14-12-23(13-15-24)30(36)33-42(39,40)26-16-17-27(28(21-26)34(37)38)31-19-20-41-25-9-5-2-6-10-25/h1-10,12-17,21,31H,11,18-20H2,(H,32,35)(H,33,36)
InChIKeyNNNSNOXNCDVQGR-UHFFFAOYSA-N
XLogP5.49
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 55.49
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 N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide?
The IUPAC name of N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide (CID 134153984) is N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide.
What is the SMILES notation for N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide?
The canonical SMILES for N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide is O=C(CCc1ccccc1)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide?
The InChIKey is NNNSNOXNCDVQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O6S2/c35-29(18-11-22-7-3-1-4-8-22)32-24-14-12-23(13-15-24)30(36)33-42(39,40)26-16-17-27(28(21-26)34(37)38)31-19-20-41-25-9-5-2-6-10-25/h1-10,12-17,21,31H,11,18-20H2,(H,32,35)(H,33,36).
What are the key properties of N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide?
N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide has a molecular weight of 604.71 g/mol, XLogP of 5.49, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide is sourced from PubChem (CID 134153984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).