2-chloro-N-[3-(hydroxymethyl)phenyl]ethanesulfonamide

C9H12ClNO3S — CID 107651406

IUPAC2-chloro-N-[3-(hydroxymethyl)phenyl]ethanesulfonamide
SMILESO=S(=O)(CCCl)Nc1cccc(CO)c1
InChIInChI=1S/C9H12ClNO3S/c10-4-5-15(13,14)11-9-3-1-2-8(6-9)7-12/h1-3,6,11-12H,4-5,7H2
InChIKeyYVRAOLOZVGGDEV-UHFFFAOYSA-N
MW249.72 g/mol
LogP1.16
Rot. Bonds5

About 2-chloro-N-[3-(hydroxymethyl)phenyl]ethanesulfonamide

2-chloro-N-[3-(hydroxymethyl)phenyl]ethanesulfonamide (PubChem CID 107651406) has the molecular formula C9H12ClNO3S and a molecular weight of 249.72 g/mol. Its IUPAC name is 2-chloro-N-[3-(hydroxymethyl)phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-(hydroxymethyl)phenyl]ethanesulfonamide
PubChem CID107651406
Molecular FormulaC9H12ClNO3S
Molecular Weight249.72 g/mol
Exact Mass249.02
IUPAC Name2-chloro-N-[3-(hydroxymethyl)phenyl]ethanesulfonamide
SMILESO=S(=O)(CCCl)Nc1cccc(CO)c1
InChIInChI=1S/C9H12ClNO3S/c10-4-5-15(13,14)11-9-3-1-2-8(6-9)7-12/h1-3,6,11-12H,4-5,7H2
InChIKeyYVRAOLOZVGGDEV-UHFFFAOYSA-N
XLogP1.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.72
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(hydroxymethyl)phenyl]sulfamoyl]acetic acid
CID 43712124
1-cyclohexyl-N-[3-(hydroxymethyl)phenyl]methanesulfonamide
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4-chloro-N-[3-[(dimethylamino)methyl]phenyl]butane-1-sulfonamide
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3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1-sulfonamide
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N-[3-(hydroxymethyl)phenyl]oxane-4-sulfonamide
CID 55031487
2-chloro-N-(3-propoxyphenyl)ethanesulfonamide
CID 107651359
2-chloro-N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide
CID 107651567
2-chloro-N-[3-(cyanomethoxy)phenyl]ethanesulfonamide
CID 107651420
3-[[3-(aminomethyl)phenyl]sulfamoyl]propanoic acid
CID 63254571
4-amino-N-(3-ethylphenyl)butane-1-sulfonamide
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CID 116815142

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(hydroxymethyl)phenyl]ethanesulfonamide?
The IUPAC name of 2-chloro-N-[3-(hydroxymethyl)phenyl]ethanesulfonamide (CID 107651406) is 2-chloro-N-[3-(hydroxymethyl)phenyl]ethanesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-(hydroxymethyl)phenyl]ethanesulfonamide?
The canonical SMILES for 2-chloro-N-[3-(hydroxymethyl)phenyl]ethanesulfonamide is O=S(=O)(CCCl)Nc1cccc(CO)c1.
What is the InChIKey of 2-chloro-N-[3-(hydroxymethyl)phenyl]ethanesulfonamide?
The InChIKey is YVRAOLOZVGGDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO3S/c10-4-5-15(13,14)11-9-3-1-2-8(6-9)7-12/h1-3,6,11-12H,4-5,7H2.
What are the key properties of 2-chloro-N-[3-(hydroxymethyl)phenyl]ethanesulfonamide?
2-chloro-N-[3-(hydroxymethyl)phenyl]ethanesulfonamide has a molecular weight of 249.72 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(hydroxymethyl)phenyl]ethanesulfonamide is sourced from PubChem (CID 107651406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).