3-chloro-N-ethyl-4-(hydroxymethyl)-N-prop-2-enylbenzenesulfonamide

C12H16ClNO3S — CID 107090854

IUPAC3-chloro-N-ethyl-4-(hydroxymethyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC)S(=O)(=O)c1ccc(CO)c(Cl)c1
InChIInChI=1S/C12H16ClNO3S/c1-3-7-14(4-2)18(16,17)11-6-5-10(9-15)12(13)8-11/h3,5-6,8,15H,1,4,7,9H2,2H3
InChIKeyKUUBFKMFUZMMMM-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.03
Rot. Bonds6

About 3-chloro-N-ethyl-4-(hydroxymethyl)-N-prop-2-enylbenzenesulfonamide

3-chloro-N-ethyl-4-(hydroxymethyl)-N-prop-2-enylbenzenesulfonamide (PubChem CID 107090854) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 3-chloro-N-ethyl-4-(hydroxymethyl)-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-ethyl-4-(hydroxymethyl)-N-prop-2-enylbenzenesulfonamide
PubChem CID107090854
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name3-chloro-N-ethyl-4-(hydroxymethyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC)S(=O)(=O)c1ccc(CO)c(Cl)c1
InChIInChI=1S/C12H16ClNO3S/c1-3-7-14(4-2)18(16,17)11-6-5-10(9-15)12(13)8-11/h3,5-6,8,15H,1,4,7,9H2,2H3
InChIKeyKUUBFKMFUZMMMM-UHFFFAOYSA-N
XLogP2.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 107090912
4-(aminomethyl)-3-chloro-N-prop-2-enyl-N-propylbenzenesulfonamide
CID 107091607
3-chloro-N,N-bis(cyclopropylmethyl)-4-(hydroxymethyl)benzenesulfonamide
CID 107090799
3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115754667
4-(cyanomethyl)-N-ethyl-N-prop-2-enylbenzenesulfonamide
CID 113248044
3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 107090736
3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide
CID 107091147
3-chloro-N-ethyl-4-(hydroxymethyl)benzenesulfonamide
CID 107090660
N-butan-2-yl-2-[(3,4-dichlorophenyl)sulfonyl-prop-2-enylamino]acetamide
CID 4793636
3-chloro-N-(4-fluorophenyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 107090740
4-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide
CID 111117899
3-chloro-4-(hydroxymethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 107090640

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-4-(hydroxymethyl)-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-ethyl-4-(hydroxymethyl)-N-prop-2-enylbenzenesulfonamide (CID 107090854) is 3-chloro-N-ethyl-4-(hydroxymethyl)-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-ethyl-4-(hydroxymethyl)-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-ethyl-4-(hydroxymethyl)-N-prop-2-enylbenzenesulfonamide is C=CCN(CC)S(=O)(=O)c1ccc(CO)c(Cl)c1.
What is the InChIKey of 3-chloro-N-ethyl-4-(hydroxymethyl)-N-prop-2-enylbenzenesulfonamide?
The InChIKey is KUUBFKMFUZMMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-3-7-14(4-2)18(16,17)11-6-5-10(9-15)12(13)8-11/h3,5-6,8,15H,1,4,7,9H2,2H3.
What are the key properties of 3-chloro-N-ethyl-4-(hydroxymethyl)-N-prop-2-enylbenzenesulfonamide?
3-chloro-N-ethyl-4-(hydroxymethyl)-N-prop-2-enylbenzenesulfonamide has a molecular weight of 289.78 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-4-(hydroxymethyl)-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 107090854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).