4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide

C21H19N3O5S — CID 18108738

IUPAC4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H19N3O5S/c25-21(22-14-13-16-5-2-1-3-6-16)17-9-11-18(12-10-17)23-30(28,29)20-8-4-7-19(15-20)24(26)27/h1-12,15,23H,13-14H2,(H,22,25)
InChIKeyDFWMAEHKXIMAMI-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.37
Rot. Bonds8

About 4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide

4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide (PubChem CID 18108738) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide
PubChem CID18108738
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H19N3O5S/c25-21(22-14-13-16-5-2-1-3-6-16)17-9-11-18(12-10-17)23-30(28,29)20-8-4-7-19(15-20)24(26)27/h1-12,15,23H,13-14H2,(H,22,25)
InChIKeyDFWMAEHKXIMAMI-UHFFFAOYSA-N
XLogP3.37
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 18104911
4-[(3-nitrophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)benzamide
CID 27828970
N-[3-(N-methylanilino)propyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 27753837
4-[(3-nitrophenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 18107687
N-[4-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylbenzamide
CID 22772942
N-benzyl-3-[(3-nitrophenyl)sulfonylamino]benzamide
CID 22773246
4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylbutyl)benzamide
CID 55438238
N-(3-ethylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 46650990
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide
CID 43000805
4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]-N-(2-phenylethyl)benzamide
CID 24981727
4-(benzenesulfonamido)-N-[2-(4-chlorophenyl)ethyl]benzamide
CID 24635222
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 55847890

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide (CID 18108738) is 4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide is O=C(NCCc1ccccc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide?
The InChIKey is DFWMAEHKXIMAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c25-21(22-14-13-16-5-2-1-3-6-16)17-9-11-18(12-10-17)23-30(28,29)20-8-4-7-19(15-20)24(26)27/h1-12,15,23H,13-14H2,(H,22,25).
What are the key properties of 4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide?
4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide has a molecular weight of 425.47 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 18108738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).