5-chloro-N-(2-hydroxypropyl)-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide

C15H17ClF3NO3S2 — CID 86761052

IUPAC5-chloro-N-(2-hydroxypropyl)-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
SMILESCCCN(CC(C)O)S(=O)(=O)c1sc2ccc(Cl)cc2c1C(F)(F)F
InChIInChI=1S/C15H17ClF3NO3S2/c1-3-6-20(8-9(2)21)25(22,23)14-13(15(17,18)19)11-7-10(16)4-5-12(11)24-14/h4-5,7,9,21H,3,6,8H2,1-2H3
InChIKeyRLVVMXZNYAUHIU-UHFFFAOYSA-N
MW415.89 g/mol
LogP4.36
Rot. Bonds6

About 5-chloro-N-(2-hydroxypropyl)-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide

5-chloro-N-(2-hydroxypropyl)-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide (PubChem CID 86761052) has the molecular formula C15H17ClF3NO3S2 and a molecular weight of 415.89 g/mol. Its IUPAC name is 5-chloro-N-(2-hydroxypropyl)-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(2-hydroxypropyl)-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
PubChem CID86761052
Molecular FormulaC15H17ClF3NO3S2
Molecular Weight415.89 g/mol
Exact Mass415.03
IUPAC Name5-chloro-N-(2-hydroxypropyl)-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
SMILESCCCN(CC(C)O)S(=O)(=O)c1sc2ccc(Cl)cc2c1C(F)(F)F
InChIInChI=1S/C15H17ClF3NO3S2/c1-3-6-20(8-9(2)21)25(22,23)14-13(15(17,18)19)11-7-10(16)4-5-12(11)24-14/h4-5,7,9,21H,3,6,8H2,1-2H3
InChIKeyRLVVMXZNYAUHIU-UHFFFAOYSA-N
XLogP4.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-hydroxypropyl)-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-(2-hydroxypropyl)-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide (CID 86761052) is 5-chloro-N-(2-hydroxypropyl)-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(2-hydroxypropyl)-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(2-hydroxypropyl)-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide is CCCN(CC(C)O)S(=O)(=O)c1sc2ccc(Cl)cc2c1C(F)(F)F.
What is the InChIKey of 5-chloro-N-(2-hydroxypropyl)-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide?
The InChIKey is RLVVMXZNYAUHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3NO3S2/c1-3-6-20(8-9(2)21)25(22,23)14-13(15(17,18)19)11-7-10(16)4-5-12(11)24-14/h4-5,7,9,21H,3,6,8H2,1-2H3.
What are the key properties of 5-chloro-N-(2-hydroxypropyl)-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide?
5-chloro-N-(2-hydroxypropyl)-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide has a molecular weight of 415.89 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-hydroxypropyl)-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 86761052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).