3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpropane-1-sulfonamide

C12H16Cl2FNO2S — CID 79580202

IUPAC3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H16Cl2FNO2S/c1-9(6-13)8-19(17,18)16(2)7-10-11(14)4-3-5-12(10)15/h3-5,9H,6-8H2,1-2H3
InChIKeyOLLVHPAHYYMEFK-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.12
Rot. Bonds6

About 3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpropane-1-sulfonamide

3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpropane-1-sulfonamide (PubChem CID 79580202) has the molecular formula C12H16Cl2FNO2S and a molecular weight of 328.24 g/mol. Its IUPAC name is 3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpropane-1-sulfonamide
PubChem CID79580202
Molecular FormulaC12H16Cl2FNO2S
Molecular Weight328.24 g/mol
Exact Mass327.03
IUPAC Name3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H16Cl2FNO2S/c1-9(6-13)8-19(17,18)16(2)7-10-11(14)4-3-5-12(10)15/h3-5,9H,6-8H2,1-2H3
InChIKeyOLLVHPAHYYMEFK-UHFFFAOYSA-N
XLogP3.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylethanesulfonamide
CID 107650651
N-[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]-1-(2-chlorophenyl)-N-methylethanamine
CID 112845360
4-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 61127332
1-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol
CID 62333927
3-[(2-chloro-6-fluorophenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81202290
3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 63389222
3-chloro-N-(furan-2-ylmethyl)-N,2-dimethylpropane-1-sulfonamide
CID 79580377
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
2-(3-chloro-2-methylpropyl)-1,3-difluorobenzene
CID 18989689
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyridine-4-sulfonamide
CID 61050922
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzenesulfonamide
CID 18080162
5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,1-dimethylimidazole-4-sulfonamide
CID 35303260

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpropane-1-sulfonamide (CID 79580202) is 3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpropane-1-sulfonamide is CC(CCl)CS(=O)(=O)N(C)Cc1c(F)cccc1Cl.
What is the InChIKey of 3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpropane-1-sulfonamide?
The InChIKey is OLLVHPAHYYMEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2FNO2S/c1-9(6-13)8-19(17,18)16(2)7-10-11(14)4-3-5-12(10)15/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpropane-1-sulfonamide?
3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpropane-1-sulfonamide has a molecular weight of 328.24 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 79580202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).