2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylethanesulfonamide

C12H18ClNO4S — CID 107650684

IUPAC2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylethanesulfonamide
SMILESCOc1cccc(CN(C)S(=O)(=O)CCCl)c1OC
InChIInChI=1S/C12H18ClNO4S/c1-14(19(15,16)8-7-13)9-10-5-4-6-11(17-2)12(10)18-3/h4-6H,7-9H2,1-3H3
InChIKeyRPHYRIGWASLIFA-UHFFFAOYSA-N
MW307.80 g/mol
LogP1.70
Rot. Bonds7

About 2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylethanesulfonamide

2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylethanesulfonamide (PubChem CID 107650684) has the molecular formula C12H18ClNO4S and a molecular weight of 307.80 g/mol. Its IUPAC name is 2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylethanesulfonamide
PubChem CID107650684
Molecular FormulaC12H18ClNO4S
Molecular Weight307.80 g/mol
Exact Mass307.06
IUPAC Name2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylethanesulfonamide
SMILESCOc1cccc(CN(C)S(=O)(=O)CCCl)c1OC
InChIInChI=1S/C12H18ClNO4S/c1-14(19(15,16)8-7-13)9-10-5-4-6-11(17-2)12(10)18-3/h4-6H,7-9H2,1-3H3
InChIKeyRPHYRIGWASLIFA-UHFFFAOYSA-N
XLogP1.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(2-ethoxyphenyl)methyl]-N-methylethanesulfonamide
CID 107651171
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-propan-2-ylbenzenesulfonamide
CID 30329873
5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylpentanamide
CID 43470726
N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutan-1-amine
CID 2845586
4-bromo-2,6-dichloro-N-[(2-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 30328481
N-[(2,3-dimethoxyphenyl)methyl]-N-ethylethanamine
CID 4658188
(2,3-dimethoxyphenyl)methanesulfonic acid
CID 174487670
2,2-dichloro-N-[(2,3-dimethoxyphenyl)methyl]-N-propan-2-ylacetamide
CID 19826571
2-hydroxyethyl N-[(2,3-dimethoxyphenyl)methyl]-N-methylcarbamate
CID 79346244
3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propane-1-sulfonamide
CID 43653867
2-chloro-N-methyl-N-[(2-methylfuran-3-yl)methyl]ethanesulfonamide
CID 107651758
(2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide
CID 79024645

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylethanesulfonamide?
The IUPAC name of 2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylethanesulfonamide (CID 107650684) is 2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylethanesulfonamide.
What is the SMILES notation for 2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylethanesulfonamide?
The canonical SMILES for 2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylethanesulfonamide is COc1cccc(CN(C)S(=O)(=O)CCCl)c1OC.
What is the InChIKey of 2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylethanesulfonamide?
The InChIKey is RPHYRIGWASLIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4S/c1-14(19(15,16)8-7-13)9-10-5-4-6-11(17-2)12(10)18-3/h4-6H,7-9H2,1-3H3.
What are the key properties of 2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylethanesulfonamide?
2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylethanesulfonamide has a molecular weight of 307.80 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylethanesulfonamide is sourced from PubChem (CID 107650684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).