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

C28H24N4O6S2 — CID 53234692

IUPAC4-benzamido-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
SMILESO=C(Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)c1ccccc1
InChIInChI=1S/C28H24N4O6S2/c33-27(20-7-3-1-4-8-20)30-22-13-11-21(12-14-22)28(34)31-40(37,38)24-15-16-25(26(19-24)32(35)36)29-17-18-39-23-9-5-2-6-10-23/h1-16,19,29H,17-18H2,(H,30,33)(H,31,34)
InChIKeyTVPSJQIEGFPHDV-UHFFFAOYSA-N
MW576.66 g/mol
LogP5.17
Rot. Bonds11

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

4-benzamido-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (PubChem CID 53234692) has the molecular formula C28H24N4O6S2 and a molecular weight of 576.66 g/mol. Its IUPAC name is 4-benzamido-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-benzamido-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
PubChem CID53234692
Molecular FormulaC28H24N4O6S2
Molecular Weight576.66 g/mol
Exact Mass576.11
IUPAC Name4-benzamido-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
SMILESO=C(Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)c1ccccc1
InChIInChI=1S/C28H24N4O6S2/c33-27(20-7-3-1-4-8-20)30-22-13-11-21(12-14-22)28(34)31-40(37,38)24-15-16-25(26(19-24)32(35)36)29-17-18-39-23-9-5-2-6-10-23/h1-16,19,29H,17-18H2,(H,30,33)(H,31,34)
InChIKeyTVPSJQIEGFPHDV-UHFFFAOYSA-N
XLogP5.17
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 55.17
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-benzamido-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The IUPAC name of 4-benzamido-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (CID 53234692) is 4-benzamido-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-benzamido-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-benzamido-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)c1ccccc1.
What is the InChIKey of 4-benzamido-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The InChIKey is TVPSJQIEGFPHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O6S2/c33-27(20-7-3-1-4-8-20)30-22-13-11-21(12-14-22)28(34)31-40(37,38)24-15-16-25(26(19-24)32(35)36)29-17-18-39-23-9-5-2-6-10-23/h1-16,19,29H,17-18H2,(H,30,33)(H,31,34).
What are the key properties of 4-benzamido-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
4-benzamido-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide has a molecular weight of 576.66 g/mol, XLogP of 5.17, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzamido-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 53234692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).