3-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-N,N-dimethylbenzenesulfonamide

C14H22N2O3S — CID 111423094

IUPAC3-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESC=CCN(CCO)Cc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C14H22N2O3S/c1-4-8-16(9-10-17)12-13-6-5-7-14(11-13)20(18,19)15(2)3/h4-7,11,17H,1,8-10,12H2,2-3H3
InChIKeyHCRVZFPPSXZFQO-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.92
Rot. Bonds8

About 3-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-N,N-dimethylbenzenesulfonamide

3-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 111423094) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID111423094
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESC=CCN(CCO)Cc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C14H22N2O3S/c1-4-8-16(9-10-17)12-13-6-5-7-14(11-13)20(18,19)15(2)3/h4-7,11,17H,1,8-10,12H2,2-3H3
InChIKeyHCRVZFPPSXZFQO-UHFFFAOYSA-N
XLogP0.92
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-N,N-dimethylbenzamide
CID 111423290
2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol
CID 111423236
3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
CID 2106886
2-[2-(benzenesulfonyl)ethyl-prop-2-enylamino]ethanol
CID 111423426
2-[2-(3-bromophenyl)sulfonylethyl-prop-2-enylamino]ethanol
CID 111858371
3-[3-(dimethylsulfamoyl)phenyl]-1,1-bis(prop-2-enyl)thiourea
CID 8624470
3-(2,2-dimethylpropyl)-N,N-dimethylbenzenesulfonamide
CID 59836579
2-[(4-propan-2-ylphenyl)methyl-prop-2-enylamino]ethanol
CID 115631692
N,N-dimethylazulene-5-sulfonamide
CID 67469153
3-[(2,2-dimethylhydrazinyl)methyl]-N,N-dimethylbenzenesulfonamide
CID 114280117
2-[(2,6-difluorophenyl)methyl-prop-2-enylamino]ethanol
CID 115883250
2-[(2-methylphenyl)methyl-prop-2-enylamino]ethanol
CID 111423251

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-N,N-dimethylbenzenesulfonamide (CID 111423094) is 3-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-N,N-dimethylbenzenesulfonamide is C=CCN(CCO)Cc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 3-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is HCRVZFPPSXZFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-4-8-16(9-10-17)12-13-6-5-7-14(11-13)20(18,19)15(2)3/h4-7,11,17H,1,8-10,12H2,2-3H3.
What are the key properties of 3-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-N,N-dimethylbenzenesulfonamide?
3-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 298.41 g/mol, XLogP of 0.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 111423094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).