2-[(3-nitrophenyl)sulfonylamino]-N-(3,4,5-trichlorophenyl)benzamide

C19H12Cl3N3O5S — CID 135379342

IUPAC2-[(3-nitrophenyl)sulfonylamino]-N-(3,4,5-trichlorophenyl)benzamide
SMILESO=C(Nc1cc(Cl)c(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H12Cl3N3O5S/c20-15-8-11(9-16(21)18(15)22)23-19(26)14-6-1-2-7-17(14)24-31(29,30)13-5-3-4-12(10-13)25(27)28/h1-10,24H,(H,23,26)
InChIKeyRKGNMOBRGAPGAL-UHFFFAOYSA-N
MW500.75 g/mol
LogP5.61
Rot. Bonds6

About 2-[(3-nitrophenyl)sulfonylamino]-N-(3,4,5-trichlorophenyl)benzamide

2-[(3-nitrophenyl)sulfonylamino]-N-(3,4,5-trichlorophenyl)benzamide (PubChem CID 135379342) has the molecular formula C19H12Cl3N3O5S and a molecular weight of 500.75 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)sulfonylamino]-N-(3,4,5-trichlorophenyl)benzamide.

Molecular Properties

Compound Name2-[(3-nitrophenyl)sulfonylamino]-N-(3,4,5-trichlorophenyl)benzamide
PubChem CID135379342
Molecular FormulaC19H12Cl3N3O5S
Molecular Weight500.75 g/mol
Exact Mass498.96
IUPAC Name2-[(3-nitrophenyl)sulfonylamino]-N-(3,4,5-trichlorophenyl)benzamide
SMILESO=C(Nc1cc(Cl)c(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H12Cl3N3O5S/c20-15-8-11(9-16(21)18(15)22)23-19(26)14-6-1-2-7-17(14)24-31(29,30)13-5-3-4-12(10-13)25(27)28/h1-10,24H,(H,23,26)
InChIKeyRKGNMOBRGAPGAL-UHFFFAOYSA-N
XLogP5.61
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.75
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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 2-[(3-nitrophenyl)sulfonylamino]-N-(3,4,5-trichlorophenyl)benzamide?
The IUPAC name of 2-[(3-nitrophenyl)sulfonylamino]-N-(3,4,5-trichlorophenyl)benzamide (CID 135379342) is 2-[(3-nitrophenyl)sulfonylamino]-N-(3,4,5-trichlorophenyl)benzamide.
What is the SMILES notation for 2-[(3-nitrophenyl)sulfonylamino]-N-(3,4,5-trichlorophenyl)benzamide?
The canonical SMILES for 2-[(3-nitrophenyl)sulfonylamino]-N-(3,4,5-trichlorophenyl)benzamide is O=C(Nc1cc(Cl)c(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-nitrophenyl)sulfonylamino]-N-(3,4,5-trichlorophenyl)benzamide?
The InChIKey is RKGNMOBRGAPGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl3N3O5S/c20-15-8-11(9-16(21)18(15)22)23-19(26)14-6-1-2-7-17(14)24-31(29,30)13-5-3-4-12(10-13)25(27)28/h1-10,24H,(H,23,26).
What are the key properties of 2-[(3-nitrophenyl)sulfonylamino]-N-(3,4,5-trichlorophenyl)benzamide?
2-[(3-nitrophenyl)sulfonylamino]-N-(3,4,5-trichlorophenyl)benzamide has a molecular weight of 500.75 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)sulfonylamino]-N-(3,4,5-trichlorophenyl)benzamide is sourced from PubChem (CID 135379342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).