3-chloro-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-sulfinoamino]-1-benzothiophene

C16H10ClF4NO2S2 — CID 66907255

IUPAC3-chloro-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-sulfinoamino]-1-benzothiophene
SMILESO=S(O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H10ClF4NO2S2/c17-14-10-3-1-2-4-13(10)25-15(14)22(26(23)24)8-9-5-6-12(18)11(7-9)16(19,20)21/h1-7H,8H2,(H,23,24)
InChIKeyQQALBKYQVWGOKU-UHFFFAOYSA-N
MW423.84 g/mol
LogP5.86
Rot. Bonds4

About 3-chloro-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-sulfinoamino]-1-benzothiophene

3-chloro-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-sulfinoamino]-1-benzothiophene (PubChem CID 66907255) has the molecular formula C16H10ClF4NO2S2 and a molecular weight of 423.84 g/mol. Its IUPAC name is 3-chloro-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-sulfinoamino]-1-benzothiophene.

Molecular Properties

Compound Name3-chloro-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-sulfinoamino]-1-benzothiophene
PubChem CID66907255
Molecular FormulaC16H10ClF4NO2S2
Molecular Weight423.84 g/mol
Exact Mass422.98
IUPAC Name3-chloro-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-sulfinoamino]-1-benzothiophene
SMILESO=S(O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H10ClF4NO2S2/c17-14-10-3-1-2-4-13(10)25-15(14)22(26(23)24)8-9-5-6-12(18)11(7-9)16(19,20)21/h1-7H,8H2,(H,23,24)
InChIKeyQQALBKYQVWGOKU-UHFFFAOYSA-N
XLogP5.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.84
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-1-benzothiophen-2-yl)-N-(cyclohexylmethyl)benzenesulfonamide
CID 57920399
3-Chloro-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(methylsulfamoyl)amino]-1-benzothiophene
CID 57920561
N-(3-chloro-1-benzothiophen-2-yl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 60144353
N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide
CID 66906503
N-[(3,4-difluorophenyl)methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide
CID 66906547
N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene-3-sulfonamide
CID 66906665
N-(3-chloro-1-benzothiophen-2-yl)-N-prop-2-enylbenzenesulfonamide
CID 66906680
N-(3-chloro-1-benzothiophen-2-yl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 66906693
N-(3-chloro-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 66906934
N-butyl-N-(3-chloro-1-benzothiophen-2-yl)benzenesulfonamide
CID 66907036
N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide
CID 66907041
2-[[4-Fluoro-3-(trifluoromethyl)phenyl]methyl-(methylsulfamoyl)amino]-3-methyl-1-benzothiophene
CID 66907061

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-sulfinoamino]-1-benzothiophene?
The IUPAC name of 3-chloro-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-sulfinoamino]-1-benzothiophene (CID 66907255) is 3-chloro-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-sulfinoamino]-1-benzothiophene.
What is the SMILES notation for 3-chloro-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-sulfinoamino]-1-benzothiophene?
The canonical SMILES for 3-chloro-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-sulfinoamino]-1-benzothiophene is O=S(O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-sulfinoamino]-1-benzothiophene?
The InChIKey is QQALBKYQVWGOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4NO2S2/c17-14-10-3-1-2-4-13(10)25-15(14)22(26(23)24)8-9-5-6-12(18)11(7-9)16(19,20)21/h1-7H,8H2,(H,23,24).
What are the key properties of 3-chloro-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-sulfinoamino]-1-benzothiophene?
3-chloro-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-sulfinoamino]-1-benzothiophene has a molecular weight of 423.84 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-sulfinoamino]-1-benzothiophene is sourced from PubChem (CID 66907255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).