3-[[(3-nitrobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

C19H20N4O7S — CID 24539929

IUPAC3-[[(3-nitrobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=C(NNC(=O)c1cccc(S(=O)(=O)NCC2CCCO2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N4O7S/c24-18(13-4-1-6-15(10-13)23(26)27)21-22-19(25)14-5-2-8-17(11-14)31(28,29)20-12-16-7-3-9-30-16/h1-2,4-6,8,10-11,16,20H,3,7,9,12H2,(H,21,24)(H,22,25)
InChIKeyGLYPAGJIPXVACH-UHFFFAOYSA-N
MW448.46 g/mol
LogP1.13
Rot. Bonds7

About 3-[[(3-nitrobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

3-[[(3-nitrobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 24539929) has the molecular formula C19H20N4O7S and a molecular weight of 448.46 g/mol. Its IUPAC name is 3-[[(3-nitrobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[(3-nitrobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID24539929
Molecular FormulaC19H20N4O7S
Molecular Weight448.46 g/mol
Exact Mass448.11
IUPAC Name3-[[(3-nitrobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=C(NNC(=O)c1cccc(S(=O)(=O)NCC2CCCO2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N4O7S/c24-18(13-4-1-6-15(10-13)23(26)27)21-22-19(25)14-5-2-8-17(11-14)31(28,29)20-12-16-7-3-9-30-16/h1-2,4-6,8,10-11,16,20H,3,7,9,12H2,(H,21,24)(H,22,25)
InChIKeyGLYPAGJIPXVACH-UHFFFAOYSA-N
XLogP1.13
TPSA156.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
3-[[(2-bromobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 46652327
N-tert-butyl-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 109063903
4-[(3-nitrophenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7724531
N-(4-acetamidophenyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 24539464
N-benzyl-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 51160928
3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43002594
N,N-dimethyl-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 42910274
N-(3-chlorophenyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 109063911
N-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
CID 20967101
2,4-dinitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 17147099
N-[(3-methylphenyl)methyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 74632236

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-nitrobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-[[(3-nitrobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 24539929) is 3-[[(3-nitrobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-[[(3-nitrobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-[[(3-nitrobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is O=C(NNC(=O)c1cccc(S(=O)(=O)NCC2CCCO2)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[[(3-nitrobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is GLYPAGJIPXVACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O7S/c24-18(13-4-1-6-15(10-13)23(26)27)21-22-19(25)14-5-2-8-17(11-14)31(28,29)20-12-16-7-3-9-30-16/h1-2,4-6,8,10-11,16,20H,3,7,9,12H2,(H,21,24)(H,22,25).
What are the key properties of 3-[[(3-nitrobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
3-[[(3-nitrobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 448.46 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-nitrobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 24539929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).