4-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide

C12H13ClF3NO3S — CID 111117899

IUPAC4-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(CCO)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NO3S/c1-2-5-17(6-7-18)21(19,20)9-3-4-11(13)10(8-9)12(14,15)16/h2-4,8,18H,1,5-7H2
InChIKeyZOQQBDRACHRVNU-UHFFFAOYSA-N
MW343.75 g/mol
LogP2.53
Rot. Bonds6

About 4-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 111117899) has the molecular formula C12H13ClF3NO3S and a molecular weight of 343.75 g/mol. Its IUPAC name is 4-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID111117899
Molecular FormulaC12H13ClF3NO3S
Molecular Weight343.75 g/mol
Exact Mass343.03
IUPAC Name4-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(CCO)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NO3S/c1-2-5-17(6-7-18)21(19,20)9-3-4-11(13)10(8-9)12(14,15)16/h2-4,8,18H,1,5-7H2
InChIKeyZOQQBDRACHRVNU-UHFFFAOYSA-N
XLogP2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.75
LogP ≤ 52.53
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-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115754667
4-chloro-N,N-dipropyl-3-(trifluoromethyl)benzenesulfonamide
CID 134017324
N-(2-hydroxyethyl)-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide
CID 115622116
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 30233401
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 26055242
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 31522157
N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115622115
N-(2-aminoethyl)-4-chloro-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 62687721
4-bromo-2,6-dichloro-N-(2-hydroxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 115754612
3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 100513141
ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate
CID 55854831
2-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl-prop-2-enylamino]acetamide
CID 15118163

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide (CID 111117899) is 4-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide is C=CCN(CCO)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZOQQBDRACHRVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO3S/c1-2-5-17(6-7-18)21(19,20)9-3-4-11(13)10(8-9)12(14,15)16/h2-4,8,18H,1,5-7H2.
What are the key properties of 4-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 343.75 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 111117899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).