2-[(3-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide

C18H19N3O6S — CID 4175342

IUPAC2-[(3-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O6S/c22-18(19-12-14-6-4-10-27-14)16-8-1-2-9-17(16)20-28(25,26)15-7-3-5-13(11-15)21(23)24/h1-3,5,7-9,11,14,20H,4,6,10,12H2,(H,19,22)
InChIKeyFHYHFGJVVNJYIH-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.30
Rot. Bonds7

About 2-[(3-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide

2-[(3-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 4175342) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[(3-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID4175342
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name2-[(3-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O6S/c22-18(19-12-14-6-4-10-27-14)16-8-1-2-9-17(16)20-28(25,26)15-7-3-5-13(11-15)21(23)24/h1-3,5,7-9,11,14,20H,4,6,10,12H2,(H,19,22)
InChIKeyFHYHFGJVVNJYIH-UHFFFAOYSA-N
XLogP2.30
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[3-(4-morpholinylcarbonyl)phenyl]-3-nitrobenzenesulfonamide
CID 2961129
3-nitro-N-[2-(pyrrolidin-1-ylcarbonyl)phenyl]benzenesulfonamide
CID 2962812
4-[(phenylsulfonyl)amino]-N-(tetrahydro-2-furanylmethyl)benzamide
CID 2977876
4-[methyl(phenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
CID 4255564
4-(N-methyl-N-((tetrahydrofuran-2-yl)methyl)sulfamoyl)-N-(4-nitrophenyl)benzamide
CID 16833694
3-[(4-methylphenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
CID 18108762
4-[(2,3-dimethylphenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
CID 18108765
N-(2-morpholin-4-ylethyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 18276282
4-[(2-fluorophenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
CID 24980882
3-[(4-fluorophenyl)sulfamoyl]-N-(tetrahydrofurfuryl)benzamide
CID 25162664
2-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4127058
2-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 742879

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-[(3-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide (CID 4175342) is 2-[(3-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[(3-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[(3-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide is O=C(NCC1CCCO1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is FHYHFGJVVNJYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c22-18(19-12-14-6-4-10-27-14)16-8-1-2-9-17(16)20-28(25,26)15-7-3-5-13(11-15)21(23)24/h1-3,5,7-9,11,14,20H,4,6,10,12H2,(H,19,22).
What are the key properties of 2-[(3-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide?
2-[(3-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 405.43 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 4175342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).