2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-methylamino]-N-methylacetamide

C11H14ClN3O5S — CID 80718138

IUPAC2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C11H14ClN3O5S/c1-7-4-8(12)9(15(17)18)5-10(7)21(19,20)14(3)6-11(16)13-2/h4-5H,6H2,1-3H3,(H,13,16)
InChIKeyJIANMXDTPDEPMS-UHFFFAOYSA-N
MW335.77 g/mol
LogP0.92
Rot. Bonds5

About 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-methylamino]-N-methylacetamide

2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-methylamino]-N-methylacetamide (PubChem CID 80718138) has the molecular formula C11H14ClN3O5S and a molecular weight of 335.77 g/mol. Its IUPAC name is 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-methylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-methylamino]-N-methylacetamide
PubChem CID80718138
Molecular FormulaC11H14ClN3O5S
Molecular Weight335.77 g/mol
Exact Mass335.03
IUPAC Name2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C11H14ClN3O5S/c1-7-4-8(12)9(15(17)18)5-10(7)21(19,20)14(3)6-11(16)13-2/h4-5H,6H2,1-3H3,(H,13,16)
InChIKeyJIANMXDTPDEPMS-UHFFFAOYSA-N
XLogP0.92
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 50.92
H-Bond Donors ≤ 51
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-[(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 17404192
4-chloro-N-(2-hydroxyethyl)-2-methyl-5-nitro-N-propylbenzenesulfonamide
CID 81042152
4-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042974
2-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 43374804
2-[(4-amino-2-methylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 43374780
2,4-dichloro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43215462
ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate
CID 80719162
4-chloro-N,2-dimethyl-5-nitro-N-(oxolan-3-yl)benzenesulfonamide
CID 81495206
4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042173
methyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]acetate
CID 80742032
4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide
CID 115902930
2-[(4-amino-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 79589010

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-methylamino]-N-methylacetamide?
The IUPAC name of 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-methylamino]-N-methylacetamide (CID 80718138) is 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-methylamino]-N-methylacetamide.
What is the SMILES notation for 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-methylamino]-N-methylacetamide?
The canonical SMILES for 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-methylamino]-N-methylacetamide is CNC(=O)CN(C)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C.
What is the InChIKey of 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-methylamino]-N-methylacetamide?
The InChIKey is JIANMXDTPDEPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O5S/c1-7-4-8(12)9(15(17)18)5-10(7)21(19,20)14(3)6-11(16)13-2/h4-5H,6H2,1-3H3,(H,13,16).
What are the key properties of 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-methylamino]-N-methylacetamide?
2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-methylamino]-N-methylacetamide has a molecular weight of 335.77 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-methylamino]-N-methylacetamide is sourced from PubChem (CID 80718138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).