4-chloro-N-(2-hydroxyethyl)-N-propyl-3-(trifluoromethyl)benzenesulfonamide

C12H15ClF3NO3S — CID 61426171

IUPAC4-chloro-N-(2-hydroxyethyl)-N-propyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCCCN(CCO)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H15ClF3NO3S/c1-2-5-17(6-7-18)21(19,20)9-3-4-11(13)10(8-9)12(14,15)16/h3-4,8,18H,2,5-7H2,1H3
InChIKeyKHWDVJHSTGLBRE-UHFFFAOYSA-N
MW345.77 g/mol
LogP2.75
Rot. Bonds6

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

4-chloro-N-(2-hydroxyethyl)-N-propyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 61426171) has the molecular formula C12H15ClF3NO3S and a molecular weight of 345.77 g/mol. Its IUPAC name is 4-chloro-N-(2-hydroxyethyl)-N-propyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-hydroxyethyl)-N-propyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID61426171
Molecular FormulaC12H15ClF3NO3S
Molecular Weight345.77 g/mol
Exact Mass345.04
IUPAC Name4-chloro-N-(2-hydroxyethyl)-N-propyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCCCN(CCO)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H15ClF3NO3S/c1-2-5-17(6-7-18)21(19,20)9-3-4-11(13)10(8-9)12(14,15)16/h3-4,8,18H,2,5-7H2,1H3
InChIKeyKHWDVJHSTGLBRE-UHFFFAOYSA-N
XLogP2.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.77
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-hydroxyethyl)-N-propyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-hydroxyethyl)-N-propyl-3-(trifluoromethyl)benzenesulfonamide (CID 61426171) is 4-chloro-N-(2-hydroxyethyl)-N-propyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-hydroxyethyl)-N-propyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-hydroxyethyl)-N-propyl-3-(trifluoromethyl)benzenesulfonamide is CCCN(CCO)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-(2-hydroxyethyl)-N-propyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KHWDVJHSTGLBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO3S/c1-2-5-17(6-7-18)21(19,20)9-3-4-11(13)10(8-9)12(14,15)16/h3-4,8,18H,2,5-7H2,1H3.
What are the key properties of 4-chloro-N-(2-hydroxyethyl)-N-propyl-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-(2-hydroxyethyl)-N-propyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 345.77 g/mol, XLogP of 2.75, 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-propyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 61426171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).