2-chloro-N-[(2-ethoxyphenyl)methyl]-N-methylethanesulfonamide

C12H18ClNO3S — CID 107651171

IUPAC2-chloro-N-[(2-ethoxyphenyl)methyl]-N-methylethanesulfonamide
SMILESCCOc1ccccc1CN(C)S(=O)(=O)CCCl
InChIInChI=1S/C12H18ClNO3S/c1-3-17-12-7-5-4-6-11(12)10-14(2)18(15,16)9-8-13/h4-7H,3,8-10H2,1-2H3
InChIKeyVTRAWGIAJCUWCF-UHFFFAOYSA-N
MW291.80 g/mol
LogP2.09
Rot. Bonds7

About 2-chloro-N-[(2-ethoxyphenyl)methyl]-N-methylethanesulfonamide

2-chloro-N-[(2-ethoxyphenyl)methyl]-N-methylethanesulfonamide (PubChem CID 107651171) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is 2-chloro-N-[(2-ethoxyphenyl)methyl]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(2-ethoxyphenyl)methyl]-N-methylethanesulfonamide
PubChem CID107651171
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC Name2-chloro-N-[(2-ethoxyphenyl)methyl]-N-methylethanesulfonamide
SMILESCCOc1ccccc1CN(C)S(=O)(=O)CCCl
InChIInChI=1S/C12H18ClNO3S/c1-3-17-12-7-5-4-6-11(12)10-14(2)18(15,16)9-8-13/h4-7H,3,8-10H2,1-2H3
InChIKeyVTRAWGIAJCUWCF-UHFFFAOYSA-N
XLogP2.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-N-methylethanesulfonamide
CID 61355366
N-[[2-(difluoromethoxy)phenyl]methyl]-N-methylpropane-1-sulfonamide
CID 71996836
N-[(2-ethoxyphenyl)methyl]-N,4-dimethylbenzenesulfonamide
CID 26003303
5-bromo-N-[(2-ethoxyphenyl)methyl]-N-methylthiophene-2-sulfonamide
CID 61059090
3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propane-1-sulfonamide
CID 43653867
1-(2-ethoxyphenyl)-N-methanidyl-N-methylmethanamine
CID 59280687
2-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylethanesulfonamide
CID 107651008
N-[4-[(2-ethoxyphenyl)methyl-methylsulfamoyl]phenyl]acetamide
CID 94606005
2-[benzenesulfonyl(methyl)amino]-N-[(2-ethoxyphenyl)methyl]-N-methylacetamide
CID 55957400
2-bromo-N-[(2-ethoxyphenyl)methyl]-N-methylacetamide
CID 63678589
2-chloro-N-methyl-N-[(2-methylfuran-3-yl)methyl]ethanesulfonamide
CID 107651758
2-[(2-ethoxyphenyl)methyl-methylamino]propan-1-ol
CID 115877304

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-ethoxyphenyl)methyl]-N-methylethanesulfonamide?
The IUPAC name of 2-chloro-N-[(2-ethoxyphenyl)methyl]-N-methylethanesulfonamide (CID 107651171) is 2-chloro-N-[(2-ethoxyphenyl)methyl]-N-methylethanesulfonamide.
What is the SMILES notation for 2-chloro-N-[(2-ethoxyphenyl)methyl]-N-methylethanesulfonamide?
The canonical SMILES for 2-chloro-N-[(2-ethoxyphenyl)methyl]-N-methylethanesulfonamide is CCOc1ccccc1CN(C)S(=O)(=O)CCCl.
What is the InChIKey of 2-chloro-N-[(2-ethoxyphenyl)methyl]-N-methylethanesulfonamide?
The InChIKey is VTRAWGIAJCUWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S/c1-3-17-12-7-5-4-6-11(12)10-14(2)18(15,16)9-8-13/h4-7H,3,8-10H2,1-2H3.
What are the key properties of 2-chloro-N-[(2-ethoxyphenyl)methyl]-N-methylethanesulfonamide?
2-chloro-N-[(2-ethoxyphenyl)methyl]-N-methylethanesulfonamide has a molecular weight of 291.80 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-ethoxyphenyl)methyl]-N-methylethanesulfonamide is sourced from PubChem (CID 107651171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).