1-chloro-N-[(4-ethylphenyl)methyl]-N-methylmethanesulfonamide

C11H16ClNO2S — CID 63663852

IUPAC1-chloro-N-[(4-ethylphenyl)methyl]-N-methylmethanesulfonamide
SMILESCCc1ccc(CN(C)S(=O)(=O)CCl)cc1
InChIInChI=1S/C11H16ClNO2S/c1-3-10-4-6-11(7-5-10)8-13(2)16(14,15)9-12/h4-7H,3,8-9H2,1-2H3
InChIKeyCAFSTNSVKRFIIQ-UHFFFAOYSA-N
MW261.77 g/mol
LogP2.21
Rot. Bonds5

About 1-chloro-N-[(4-ethylphenyl)methyl]-N-methylmethanesulfonamide

1-chloro-N-[(4-ethylphenyl)methyl]-N-methylmethanesulfonamide (PubChem CID 63663852) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is 1-chloro-N-[(4-ethylphenyl)methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-[(4-ethylphenyl)methyl]-N-methylmethanesulfonamide
PubChem CID63663852
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name1-chloro-N-[(4-ethylphenyl)methyl]-N-methylmethanesulfonamide
SMILESCCc1ccc(CN(C)S(=O)(=O)CCl)cc1
InChIInChI=1S/C11H16ClNO2S/c1-3-10-4-6-11(7-5-10)8-13(2)16(14,15)9-12/h4-7H,3,8-9H2,1-2H3
InChIKeyCAFSTNSVKRFIIQ-UHFFFAOYSA-N
XLogP2.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 52.21
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

1-chloro-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide
CID 63666179
1-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide
CID 55246405
N-methyl-N-[(4-propan-2-ylphenyl)methyl]ethanesulfonamide
CID 61362253
3-chloro-N-[(4-ethylphenyl)methyl]-N-methylpropan-1-amine
CID 115215688
1-chloro-N-methyl-N-(thiophen-2-ylmethyl)methanesulfonamide
CID 63666776
ethane;1-(4-ethylphenyl)-N,N-dimethylmethanamine
CID 143652476
3-chloro-N,2-dimethyl-N-[(4-propan-2-ylphenyl)methyl]propane-1-sulfonamide
CID 79580904
1-chloro-N-methyl-N-(pyridin-2-ylmethyl)methanesulfonamide
CID 63666756
N,4-diethyl-N-methylbenzenesulfonamide
CID 142914245
3-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzenesulfonamide
CID 2551092
N-[(4-ethylphenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide
CID 54934032
4-[[ethylsulfonyl(methyl)amino]methyl]-N-methylbenzamide
CID 47371529

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(4-ethylphenyl)methyl]-N-methylmethanesulfonamide?
The IUPAC name of 1-chloro-N-[(4-ethylphenyl)methyl]-N-methylmethanesulfonamide (CID 63663852) is 1-chloro-N-[(4-ethylphenyl)methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-chloro-N-[(4-ethylphenyl)methyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-chloro-N-[(4-ethylphenyl)methyl]-N-methylmethanesulfonamide is CCc1ccc(CN(C)S(=O)(=O)CCl)cc1.
What is the InChIKey of 1-chloro-N-[(4-ethylphenyl)methyl]-N-methylmethanesulfonamide?
The InChIKey is CAFSTNSVKRFIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-3-10-4-6-11(7-5-10)8-13(2)16(14,15)9-12/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 1-chloro-N-[(4-ethylphenyl)methyl]-N-methylmethanesulfonamide?
1-chloro-N-[(4-ethylphenyl)methyl]-N-methylmethanesulfonamide has a molecular weight of 261.77 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(4-ethylphenyl)methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 63663852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).