3-chloro-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]propane-1-sulfonamide

C13H20ClNO4S — CID 60958598

IUPAC3-chloro-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]propane-1-sulfonamide
SMILESCOc1ccccc1CN(CCO)S(=O)(=O)CCCCl
InChIInChI=1S/C13H20ClNO4S/c1-19-13-6-3-2-5-12(13)11-15(8-9-16)20(17,18)10-4-7-14/h2-3,5-6,16H,4,7-11H2,1H3
InChIKeyGHWMHJRRUWWNFO-UHFFFAOYSA-N
MW321.83 g/mol
LogP1.45
Rot. Bonds9

About 3-chloro-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]propane-1-sulfonamide

3-chloro-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]propane-1-sulfonamide (PubChem CID 60958598) has the molecular formula C13H20ClNO4S and a molecular weight of 321.83 g/mol. Its IUPAC name is 3-chloro-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]propane-1-sulfonamide
PubChem CID60958598
Molecular FormulaC13H20ClNO4S
Molecular Weight321.83 g/mol
Exact Mass321.08
IUPAC Name3-chloro-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]propane-1-sulfonamide
SMILESCOc1ccccc1CN(CCO)S(=O)(=O)CCCCl
InChIInChI=1S/C13H20ClNO4S/c1-19-13-6-3-2-5-12(13)11-15(8-9-16)20(17,18)10-4-7-14/h2-3,5-6,16H,4,7-11H2,1H3
InChIKeyGHWMHJRRUWWNFO-UHFFFAOYSA-N
XLogP1.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(2-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 55136357
3-chloro-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 54875800
2-[(2-methoxyphenyl)methyl-(2-phenylethyl)amino]ethanol
CID 110932203
N-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 167927105
2-[3-(2-methoxyphenyl)propylsulfonyl]ethanol
CID 110018786
N-tert-butyl-3-[(2-methoxyphenyl)methyl-methylsulfonylamino]propanamide
CID 113139569
2-[(2-methoxyphenyl)methyl-prop-2-enylamino]ethanol
CID 115610796
ethyl N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]carbamate
CID 64593009
2-hydroxyethyl N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]carbamate
CID 79345926
N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 54875824
2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylethanesulfonamide
CID 107650684
N-[3-(azepan-1-yl)-3-oxopropyl]-N-[(2-methoxyphenyl)methyl]methanesulfonamide
CID 113139575

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]propane-1-sulfonamide (CID 60958598) is 3-chloro-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]propane-1-sulfonamide is COc1ccccc1CN(CCO)S(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]propane-1-sulfonamide?
The InChIKey is GHWMHJRRUWWNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO4S/c1-19-13-6-3-2-5-12(13)11-15(8-9-16)20(17,18)10-4-7-14/h2-3,5-6,16H,4,7-11H2,1H3.
What are the key properties of 3-chloro-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]propane-1-sulfonamide?
3-chloro-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]propane-1-sulfonamide has a molecular weight of 321.83 g/mol, XLogP of 1.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 60958598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).