1-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide

C11H16ClNO4S — CID 55246405

IUPAC1-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)CCl)cc1OC
InChIInChI=1S/C11H16ClNO4S/c1-13(18(14,15)8-12)7-9-4-5-10(16-2)11(6-9)17-3/h4-6H,7-8H2,1-3H3
InChIKeyVEVROVIPAJOHKN-UHFFFAOYSA-N
MW293.77 g/mol
LogP1.66
Rot. Bonds6

About 1-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide

1-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide (PubChem CID 55246405) has the molecular formula C11H16ClNO4S and a molecular weight of 293.77 g/mol. Its IUPAC name is 1-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide
PubChem CID55246405
Molecular FormulaC11H16ClNO4S
Molecular Weight293.77 g/mol
Exact Mass293.05
IUPAC Name1-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)CCl)cc1OC
InChIInChI=1S/C11H16ClNO4S/c1-13(18(14,15)8-12)7-9-4-5-10(16-2)11(6-9)17-3/h4-6H,7-8H2,1-3H3
InChIKeyVEVROVIPAJOHKN-UHFFFAOYSA-N
XLogP1.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 51.66
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

1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide
CID 99956217
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534310
6-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 7510031
N-bromo-1-(3,4-dimethoxyphenyl)-N-methylmethanamine
CID 54140133
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-phenoxybenzenesulfonamide
CID 38019730
N'-[(3,4-dimethoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 779156
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 30329404
2-(2-chloroethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylethanamine
CID 114242574
N'-[(3,4-dimethoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 43373768
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanesulfonamide
CID 60681417
[5-(chloromethyl)-2-methoxyphenyl] N,N-dimethylsulfamate
CID 21044514
1,2-dimethoxy-4-(methoxymethyl)benzene;sulfuryl dichloride
CID 87637876

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide?
The IUPAC name of 1-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide (CID 55246405) is 1-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide is COc1ccc(CN(C)S(=O)(=O)CCl)cc1OC.
What is the InChIKey of 1-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide?
The InChIKey is VEVROVIPAJOHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO4S/c1-13(18(14,15)8-12)7-9-4-5-10(16-2)11(6-9)17-3/h4-6H,7-8H2,1-3H3.
What are the key properties of 1-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide?
1-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide has a molecular weight of 293.77 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 55246405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).