N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-hydroxy-2-(3-methyl-1-benzothiophen-2-yl)ethanesulfonamide

C19H17F4NO3S2 — CID 174615760

IUPACN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-hydroxy-2-(3-methyl-1-benzothiophen-2-yl)ethanesulfonamide
SMILESCc1c(C(O)CS(=O)(=O)NCc2ccc(F)c(C(F)(F)F)c2)sc2ccccc12
InChIInChI=1S/C19H17F4NO3S2/c1-11-13-4-2-3-5-17(13)28-18(11)16(25)10-29(26,27)24-9-12-6-7-15(20)14(8-12)19(21,22)23/h2-8,16,24-25H,9-10H2,1H3
InChIKeyNMRUIWAZZZBGKN-UHFFFAOYSA-N
MW447.48 g/mol
LogP4.52
Rot. Bonds6

About N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-hydroxy-2-(3-methyl-1-benzothiophen-2-yl)ethanesulfonamide

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-hydroxy-2-(3-methyl-1-benzothiophen-2-yl)ethanesulfonamide (PubChem CID 174615760) has the molecular formula C19H17F4NO3S2 and a molecular weight of 447.48 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-hydroxy-2-(3-methyl-1-benzothiophen-2-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-hydroxy-2-(3-methyl-1-benzothiophen-2-yl)ethanesulfonamide
PubChem CID174615760
Molecular FormulaC19H17F4NO3S2
Molecular Weight447.48 g/mol
Exact Mass447.06
IUPAC NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-hydroxy-2-(3-methyl-1-benzothiophen-2-yl)ethanesulfonamide
SMILESCc1c(C(O)CS(=O)(=O)NCc2ccc(F)c(C(F)(F)F)c2)sc2ccccc12
InChIInChI=1S/C19H17F4NO3S2/c1-11-13-4-2-3-5-17(13)28-18(11)16(25)10-29(26,27)24-9-12-6-7-15(20)14(8-12)19(21,22)23/h2-8,16,24-25H,9-10H2,1H3
InChIKeyNMRUIWAZZZBGKN-UHFFFAOYSA-N
XLogP4.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-hydroxy-2-(3-methyl-1-benzothiophen-2-yl)ethanesulfonamide?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-hydroxy-2-(3-methyl-1-benzothiophen-2-yl)ethanesulfonamide (CID 174615760) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-hydroxy-2-(3-methyl-1-benzothiophen-2-yl)ethanesulfonamide.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-hydroxy-2-(3-methyl-1-benzothiophen-2-yl)ethanesulfonamide?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-hydroxy-2-(3-methyl-1-benzothiophen-2-yl)ethanesulfonamide is Cc1c(C(O)CS(=O)(=O)NCc2ccc(F)c(C(F)(F)F)c2)sc2ccccc12.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-hydroxy-2-(3-methyl-1-benzothiophen-2-yl)ethanesulfonamide?
The InChIKey is NMRUIWAZZZBGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4NO3S2/c1-11-13-4-2-3-5-17(13)28-18(11)16(25)10-29(26,27)24-9-12-6-7-15(20)14(8-12)19(21,22)23/h2-8,16,24-25H,9-10H2,1H3.
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-hydroxy-2-(3-methyl-1-benzothiophen-2-yl)ethanesulfonamide?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-hydroxy-2-(3-methyl-1-benzothiophen-2-yl)ethanesulfonamide has a molecular weight of 447.48 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-hydroxy-2-(3-methyl-1-benzothiophen-2-yl)ethanesulfonamide is sourced from PubChem (CID 174615760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).