4-chloro-3-(hydroxymethyl)-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide

C12H16ClNO3S — CID 113498824

IUPAC4-chloro-3-(hydroxymethyl)-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CN(C)S(=O)(=O)c1ccc(Cl)c(CO)c1
InChIInChI=1S/C12H16ClNO3S/c1-9(2)7-14(3)18(16,17)11-4-5-12(13)10(6-11)8-15/h4-6,15H,1,7-8H2,2-3H3
InChIKeyXWUYWTJJSSNOTI-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.03
Rot. Bonds5

About 4-chloro-3-(hydroxymethyl)-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide

4-chloro-3-(hydroxymethyl)-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide (PubChem CID 113498824) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 4-chloro-3-(hydroxymethyl)-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-(hydroxymethyl)-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
PubChem CID113498824
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name4-chloro-3-(hydroxymethyl)-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CN(C)S(=O)(=O)c1ccc(Cl)c(CO)c1
InChIInChI=1S/C12H16ClNO3S/c1-9(2)7-14(3)18(16,17)11-4-5-12(13)10(6-11)8-15/h4-6,15H,1,7-8H2,2-3H3
InChIKeyXWUYWTJJSSNOTI-UHFFFAOYSA-N
XLogP2.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 113356116
4-acetyl-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 115776811
4-fluoro-3-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 99790503
3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 107090736
4-chloro-N-(2-hydroxyethyl)-N,3-dimethylbenzenesulfonamide
CID 39363651
N-methyl-N-(2-methylprop-2-enyl)-1H-pyrazole-4-sulfonamide
CID 115967817
2-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 43374844
5-bromo-4-chloro-N-methyl-N-(2-methylprop-2-enyl)thiophene-2-sulfonamide
CID 115967789
3-chloro-4-(hydroxymethyl)-N-methyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 107090629
3-chloro-N-(cyclopentylmethyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 107090781
3-amino-4-chloro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 43345894
2-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 43374804

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(hydroxymethyl)-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The IUPAC name of 4-chloro-3-(hydroxymethyl)-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide (CID 113498824) is 4-chloro-3-(hydroxymethyl)-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-(hydroxymethyl)-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-3-(hydroxymethyl)-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide is C=C(C)CN(C)S(=O)(=O)c1ccc(Cl)c(CO)c1.
What is the InChIKey of 4-chloro-3-(hydroxymethyl)-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The InChIKey is XWUYWTJJSSNOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-9(2)7-14(3)18(16,17)11-4-5-12(13)10(6-11)8-15/h4-6,15H,1,7-8H2,2-3H3.
What are the key properties of 4-chloro-3-(hydroxymethyl)-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
4-chloro-3-(hydroxymethyl)-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide has a molecular weight of 289.78 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(hydroxymethyl)-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide is sourced from PubChem (CID 113498824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).