4-[(3-nitrophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)benzamide

C22H21N3O5S2 — CID 27828970

IUPAC4-[(3-nitrophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)benzamide
SMILESO=C(NCCCSc1ccccc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H21N3O5S2/c26-22(23-14-5-15-31-20-7-2-1-3-8-20)17-10-12-18(13-11-17)24-32(29,30)21-9-4-6-19(16-21)25(27)28/h1-4,6-13,16,24H,5,14-15H2,(H,23,26)
InChIKeyJFLFNDUTMZTEDN-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.31
Rot. Bonds10

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

4-[(3-nitrophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)benzamide (PubChem CID 27828970) has the molecular formula C22H21N3O5S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name4-[(3-nitrophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)benzamide
PubChem CID27828970
Molecular FormulaC22H21N3O5S2
Molecular Weight471.56 g/mol
Exact Mass471.09
IUPAC Name4-[(3-nitrophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)benzamide
SMILESO=C(NCCCSc1ccccc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H21N3O5S2/c26-22(23-14-5-15-31-20-7-2-1-3-8-20)17-10-12-18(13-11-17)24-32(29,30)21-9-4-6-19(16-21)25(27)28/h1-4,6-13,16,24H,5,14-15H2,(H,23,26)
InChIKeyJFLFNDUTMZTEDN-UHFFFAOYSA-N
XLogP4.31
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide
CID 18108738
4-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 18104911
N-[3-(N-methylanilino)propyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 27753837
4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylbutyl)benzamide
CID 55438238
4-[(4-fluorophenyl)sulfamoyl]-N-(2-phenylsulfanylethyl)benzamide
CID 26444549
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 55847890
N-[4-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylbenzamide
CID 22772942
3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide
CID 2966893
4-[(3-nitrophenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 18107687
3-(benzenesulfonamido)-N-[3-(4-fluorophenyl)sulfanylpropyl]benzamide
CID 27802378
N-(4-fluorophenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26594001
4-[(3-nitrophenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7724531

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)benzamide?
The IUPAC name of 4-[(3-nitrophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)benzamide (CID 27828970) is 4-[(3-nitrophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)benzamide.
What is the SMILES notation for 4-[(3-nitrophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)benzamide?
The canonical SMILES for 4-[(3-nitrophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)benzamide is O=C(NCCCSc1ccccc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(3-nitrophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)benzamide?
The InChIKey is JFLFNDUTMZTEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S2/c26-22(23-14-5-15-31-20-7-2-1-3-8-20)17-10-12-18(13-11-17)24-32(29,30)21-9-4-6-19(16-21)25(27)28/h1-4,6-13,16,24H,5,14-15H2,(H,23,26).
What are the key properties of 4-[(3-nitrophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)benzamide?
4-[(3-nitrophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)benzamide has a molecular weight of 471.56 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)benzamide is sourced from PubChem (CID 27828970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).