N-(2-chloro-3-methoxypropyl)-N-methyl-2-pyridin-4-ylethanesulfonamide

C12H19ClN2O3S — CID 63400752

IUPACN-(2-chloro-3-methoxypropyl)-N-methyl-2-pyridin-4-ylethanesulfonamide
SMILESCOCC(Cl)CN(C)S(=O)(=O)CCc1ccncc1
InChIInChI=1S/C12H19ClN2O3S/c1-15(9-12(13)10-18-2)19(16,17)8-5-11-3-6-14-7-4-11/h3-4,6-7,12H,5,8-10H2,1-2H3
InChIKeyUPNAFBFLFPAORU-UHFFFAOYSA-N
MW306.81 g/mol
LogP1.14
Rot. Bonds8

About N-(2-chloro-3-methoxypropyl)-N-methyl-2-pyridin-4-ylethanesulfonamide

N-(2-chloro-3-methoxypropyl)-N-methyl-2-pyridin-4-ylethanesulfonamide (PubChem CID 63400752) has the molecular formula C12H19ClN2O3S and a molecular weight of 306.81 g/mol. Its IUPAC name is N-(2-chloro-3-methoxypropyl)-N-methyl-2-pyridin-4-ylethanesulfonamide.

Molecular Properties

Compound NameN-(2-chloro-3-methoxypropyl)-N-methyl-2-pyridin-4-ylethanesulfonamide
PubChem CID63400752
Molecular FormulaC12H19ClN2O3S
Molecular Weight306.81 g/mol
Exact Mass306.08
IUPAC NameN-(2-chloro-3-methoxypropyl)-N-methyl-2-pyridin-4-ylethanesulfonamide
SMILESCOCC(Cl)CN(C)S(=O)(=O)CCc1ccncc1
InChIInChI=1S/C12H19ClN2O3S/c1-15(9-12(13)10-18-2)19(16,17)8-5-11-3-6-14-7-4-11/h3-4,6-7,12H,5,8-10H2,1-2H3
InChIKeyUPNAFBFLFPAORU-UHFFFAOYSA-N
XLogP1.14
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 51.14
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

N-(3-amino-4-methylpentyl)-N-methyl-2-pyridin-4-ylethanesulfonamide
CID 115317614
N-(2-chloro-3-methoxypropyl)-N-methylmethanesulfonamide
CID 63400618
methyl 4-[methyl(2-pyridin-4-ylethyl)sulfamoyl]butanoate
CID 61460661
3-[methyl(2-pyridin-4-ylethylsulfonyl)amino]propanethioamide
CID 60892675
4-(2-ethylsulfonylethyl)pyridine
CID 59155282
2-(4-fluorophenoxy)-N-methyl-N-(2-pyridin-4-ylethyl)ethanesulfonamide
CID 110299926
N-methoxy-2-pyridin-4-ylethanesulfonamide
CID 64973891
3-chloro-N-methyl-N-(pyridin-4-ylmethyl)propane-1-sulfonamide
CID 43653893
methyl 3-(2-pyridin-4-ylethylsulfonyl)butanoate
CID 66115772
4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 62479861
N-(2-amino-5-chlorophenyl)-N-methyl-2-pyridin-4-ylethanesulfonamide
CID 107465876
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-2-pyridin-4-ylethanesulfonamide
CID 61142839

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-methoxypropyl)-N-methyl-2-pyridin-4-ylethanesulfonamide?
The IUPAC name of N-(2-chloro-3-methoxypropyl)-N-methyl-2-pyridin-4-ylethanesulfonamide (CID 63400752) is N-(2-chloro-3-methoxypropyl)-N-methyl-2-pyridin-4-ylethanesulfonamide.
What is the SMILES notation for N-(2-chloro-3-methoxypropyl)-N-methyl-2-pyridin-4-ylethanesulfonamide?
The canonical SMILES for N-(2-chloro-3-methoxypropyl)-N-methyl-2-pyridin-4-ylethanesulfonamide is COCC(Cl)CN(C)S(=O)(=O)CCc1ccncc1.
What is the InChIKey of N-(2-chloro-3-methoxypropyl)-N-methyl-2-pyridin-4-ylethanesulfonamide?
The InChIKey is UPNAFBFLFPAORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O3S/c1-15(9-12(13)10-18-2)19(16,17)8-5-11-3-6-14-7-4-11/h3-4,6-7,12H,5,8-10H2,1-2H3.
What are the key properties of N-(2-chloro-3-methoxypropyl)-N-methyl-2-pyridin-4-ylethanesulfonamide?
N-(2-chloro-3-methoxypropyl)-N-methyl-2-pyridin-4-ylethanesulfonamide has a molecular weight of 306.81 g/mol, XLogP of 1.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxypropyl)-N-methyl-2-pyridin-4-ylethanesulfonamide is sourced from PubChem (CID 63400752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).