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

C12H16ClN3O5S — CID 8799951

IUPAC2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-propylacetamide
SMILESCCCNC(=O)CNS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16ClN3O5S/c1-3-4-14-12(17)7-15-22(20,21)9-5-10(13)8(2)11(6-9)16(18)19/h5-6,15H,3-4,7H2,1-2H3,(H,14,17)
InChIKeyWHQBIXFIAXVLNY-UHFFFAOYSA-N
MW349.80 g/mol
LogP1.36
Rot. Bonds7

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

2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-propylacetamide (PubChem CID 8799951) has the molecular formula C12H16ClN3O5S and a molecular weight of 349.80 g/mol. Its IUPAC name is 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-propylacetamide.

Molecular Properties

Compound Name2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-propylacetamide
PubChem CID8799951
Molecular FormulaC12H16ClN3O5S
Molecular Weight349.80 g/mol
Exact Mass349.05
IUPAC Name2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-propylacetamide
SMILESCCCNC(=O)CNS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16ClN3O5S/c1-3-4-14-12(17)7-15-22(20,21)9-5-10(13)8(2)11(6-9)16(18)19/h5-6,15H,3-4,7H2,1-2H3,(H,14,17)
InChIKeyWHQBIXFIAXVLNY-UHFFFAOYSA-N
XLogP1.36
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 51.36
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-ethylacetamide
CID 8800472
N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 113465024
2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-N-propylacetamide
CID 82840554
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166271
3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8800325
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium
CID 8777808
2-[(5-bromo-2-nitrophenyl)sulfonylamino]-N-propylacetamide
CID 61016948
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-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide
CID 115477839
N-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 114384018

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-propylacetamide?
The IUPAC name of 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-propylacetamide (CID 8799951) is 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-propylacetamide.
What is the SMILES notation for 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-propylacetamide?
The canonical SMILES for 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-propylacetamide is CCCNC(=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-propylacetamide?
The InChIKey is WHQBIXFIAXVLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O5S/c1-3-4-14-12(17)7-15-22(20,21)9-5-10(13)8(2)11(6-9)16(18)19/h5-6,15H,3-4,7H2,1-2H3,(H,14,17).
What are the key properties of 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-propylacetamide?
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-propylacetamide has a molecular weight of 349.80 g/mol, XLogP of 1.36, 7 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-propylacetamide is sourced from PubChem (CID 8799951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).