1-chloro-N-(2-hydroxypropyl)-N-methylmethanesulfonamide

C5H12ClNO3S — CID 63666865

IUPAC1-chloro-N-(2-hydroxypropyl)-N-methylmethanesulfonamide
SMILESCC(O)CN(C)S(=O)(=O)CCl
InChIInChI=1S/C5H12ClNO3S/c1-5(8)3-7(2)11(9,10)4-6/h5,8H,3-4H2,1-2H3
InChIKeyYBJYDHLSGSCAJE-UHFFFAOYSA-N
MW201.67 g/mol
LogP-0.17
Rot. Bonds4

About 1-chloro-N-(2-hydroxypropyl)-N-methylmethanesulfonamide

1-chloro-N-(2-hydroxypropyl)-N-methylmethanesulfonamide (PubChem CID 63666865) has the molecular formula C5H12ClNO3S and a molecular weight of 201.67 g/mol. Its IUPAC name is 1-chloro-N-(2-hydroxypropyl)-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-(2-hydroxypropyl)-N-methylmethanesulfonamide
PubChem CID63666865
Molecular FormulaC5H12ClNO3S
Molecular Weight201.67 g/mol
Exact Mass201.02
IUPAC Name1-chloro-N-(2-hydroxypropyl)-N-methylmethanesulfonamide
SMILESCC(O)CN(C)S(=O)(=O)CCl
InChIInChI=1S/C5H12ClNO3S/c1-5(8)3-7(2)11(9,10)4-6/h5,8H,3-4H2,1-2H3
InChIKeyYBJYDHLSGSCAJE-UHFFFAOYSA-N
XLogP-0.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.67
LogP ≤ 5-0.17
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-hydroxypropyl)-N-methylmethanesulfonamide?
The IUPAC name of 1-chloro-N-(2-hydroxypropyl)-N-methylmethanesulfonamide (CID 63666865) is 1-chloro-N-(2-hydroxypropyl)-N-methylmethanesulfonamide.
What is the SMILES notation for 1-chloro-N-(2-hydroxypropyl)-N-methylmethanesulfonamide?
The canonical SMILES for 1-chloro-N-(2-hydroxypropyl)-N-methylmethanesulfonamide is CC(O)CN(C)S(=O)(=O)CCl.
What is the InChIKey of 1-chloro-N-(2-hydroxypropyl)-N-methylmethanesulfonamide?
The InChIKey is YBJYDHLSGSCAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClNO3S/c1-5(8)3-7(2)11(9,10)4-6/h5,8H,3-4H2,1-2H3.
What are the key properties of 1-chloro-N-(2-hydroxypropyl)-N-methylmethanesulfonamide?
1-chloro-N-(2-hydroxypropyl)-N-methylmethanesulfonamide has a molecular weight of 201.67 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(2-hydroxypropyl)-N-methylmethanesulfonamide is sourced from PubChem (CID 63666865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).