4-[(3-nitrophenyl)sulfonylamino]-N-pentan-2-ylbenzamide

C18H21N3O5S — CID 43016512

IUPAC4-[(3-nitrophenyl)sulfonylamino]-N-pentan-2-ylbenzamide
SMILESCCCC(C)NC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H21N3O5S/c1-3-5-13(2)19-18(22)14-8-10-15(11-9-14)20-27(25,26)17-7-4-6-16(12-17)21(23)24/h4,6-13,20H,3,5H2,1-2H3,(H,19,22)
InChIKeyLNBNEHZZNGOSGX-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.31
Rot. Bonds8

About 4-[(3-nitrophenyl)sulfonylamino]-N-pentan-2-ylbenzamide

4-[(3-nitrophenyl)sulfonylamino]-N-pentan-2-ylbenzamide (PubChem CID 43016512) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)sulfonylamino]-N-pentan-2-ylbenzamide.

Molecular Properties

Compound Name4-[(3-nitrophenyl)sulfonylamino]-N-pentan-2-ylbenzamide
PubChem CID43016512
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name4-[(3-nitrophenyl)sulfonylamino]-N-pentan-2-ylbenzamide
SMILESCCCC(C)NC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H21N3O5S/c1-3-5-13(2)19-18(22)14-8-10-15(11-9-14)20-27(25,26)17-7-4-6-16(12-17)21(23)24/h4,6-13,20H,3,5H2,1-2H3,(H,19,22)
InChIKeyLNBNEHZZNGOSGX-UHFFFAOYSA-N
XLogP3.31
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.31
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

4-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 18104911
3-[(4-methylphenyl)sulfamoyl]-N-pentan-2-ylbenzamide
CID 132654290
N-(3-ethylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 46650990
4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylbutyl)benzamide
CID 55438238
N-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 112770780
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-pentan-2-ylbenzamide
CID 46538107
N-(4-fluorophenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26594001
N-[4-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylbenzamide
CID 22772942
4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide
CID 18108738
4-[(4-ethoxyphenyl)sulfonylamino]-N-pentan-2-ylbenzamide
CID 43018756
N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 27605649
4-[(3-nitrophenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 18107687

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenyl)sulfonylamino]-N-pentan-2-ylbenzamide?
The IUPAC name of 4-[(3-nitrophenyl)sulfonylamino]-N-pentan-2-ylbenzamide (CID 43016512) is 4-[(3-nitrophenyl)sulfonylamino]-N-pentan-2-ylbenzamide.
What is the SMILES notation for 4-[(3-nitrophenyl)sulfonylamino]-N-pentan-2-ylbenzamide?
The canonical SMILES for 4-[(3-nitrophenyl)sulfonylamino]-N-pentan-2-ylbenzamide is CCCC(C)NC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(3-nitrophenyl)sulfonylamino]-N-pentan-2-ylbenzamide?
The InChIKey is LNBNEHZZNGOSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-3-5-13(2)19-18(22)14-8-10-15(11-9-14)20-27(25,26)17-7-4-6-16(12-17)21(23)24/h4,6-13,20H,3,5H2,1-2H3,(H,19,22).
What are the key properties of 4-[(3-nitrophenyl)sulfonylamino]-N-pentan-2-ylbenzamide?
4-[(3-nitrophenyl)sulfonylamino]-N-pentan-2-ylbenzamide has a molecular weight of 391.45 g/mol, XLogP of 3.31, 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-pentan-2-ylbenzamide is sourced from PubChem (CID 43016512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).