1-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]methanesulfonamide

C13H21ClN2O2S — CID 63665544

IUPAC1-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]methanesulfonamide
SMILESCCN(CC)Cc1ccccc1CNS(=O)(=O)CCl
InChIInChI=1S/C13H21ClN2O2S/c1-3-16(4-2)10-13-8-6-5-7-12(13)9-15-19(17,18)11-14/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyBYRJJWNTUOYIOE-UHFFFAOYSA-N
MW304.84 g/mol
LogP2.14
Rot. Bonds8

About 1-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]methanesulfonamide

1-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]methanesulfonamide (PubChem CID 63665544) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is 1-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]methanesulfonamide
PubChem CID63665544
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Name1-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]methanesulfonamide
SMILESCCN(CC)Cc1ccccc1CNS(=O)(=O)CCl
InChIInChI=1S/C13H21ClN2O2S/c1-3-16(4-2)10-13-8-6-5-7-12(13)9-15-19(17,18)11-14/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyBYRJJWNTUOYIOE-UHFFFAOYSA-N
XLogP2.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]methanesulfonamide?
The IUPAC name of 1-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]methanesulfonamide (CID 63665544) is 1-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for 1-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]methanesulfonamide?
The canonical SMILES for 1-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]methanesulfonamide is CCN(CC)Cc1ccccc1CNS(=O)(=O)CCl.
What is the InChIKey of 1-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]methanesulfonamide?
The InChIKey is BYRJJWNTUOYIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S/c1-3-16(4-2)10-13-8-6-5-7-12(13)9-15-19(17,18)11-14/h5-8,15H,3-4,9-11H2,1-2H3.
What are the key properties of 1-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]methanesulfonamide?
1-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]methanesulfonamide has a molecular weight of 304.84 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 63665544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).