2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide

C11H14ClN3O5S — CID 8800472

IUPAC2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide
SMILESCCNC(=O)CNS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14ClN3O5S/c1-3-13-11(16)6-14-21(19,20)8-4-9(12)7(2)10(5-8)15(17)18/h4-5,14H,3,6H2,1-2H3,(H,13,16)
InChIKeyJAZKLZSBOUBERI-UHFFFAOYSA-N
MW335.77 g/mol
LogP0.97
Rot. Bonds6

About 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide

2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide (PubChem CID 8800472) has the molecular formula C11H14ClN3O5S and a molecular weight of 335.77 g/mol. Its IUPAC name is 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide
PubChem CID8800472
Molecular FormulaC11H14ClN3O5S
Molecular Weight335.77 g/mol
Exact Mass335.03
IUPAC Name2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide
SMILESCCNC(=O)CNS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14ClN3O5S/c1-3-13-11(16)6-14-21(19,20)8-4-9(12)7(2)10(5-8)15(17)18/h4-5,14H,3,6H2,1-2H3,(H,13,16)
InChIKeyJAZKLZSBOUBERI-UHFFFAOYSA-N
XLogP0.97
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 50.97
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

2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-propylacetamide
CID 8799951
N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 113465024
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]-N-ethylacetamide
CID 8800483
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166271
N-ethyl-2-[(3-fluoro-4-nitrophenyl)sulfonylamino]acetamide
CID 82839125
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium
CID 8777808
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid
CID 60661220
N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 8777725
3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8800325
3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide
CID 115477839
3-chloro-N-(2-ethylphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8515892

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide?
The IUPAC name of 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide (CID 8800472) is 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide?
The canonical SMILES for 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide is CCNC(=O)CNS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide?
The InChIKey is JAZKLZSBOUBERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O5S/c1-3-13-11(16)6-14-21(19,20)8-4-9(12)7(2)10(5-8)15(17)18/h4-5,14H,3,6H2,1-2H3,(H,13,16).
What are the key properties of 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide?
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide has a molecular weight of 335.77 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide is sourced from PubChem (CID 8800472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).