1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide

C18H12F7NO2S2 — CID 87198996

IUPAC1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide
SMILESCc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)C(F)(F)F)sc2ccccc12
InChIInChI=1S/C18H12F7NO2S2/c1-10-12-4-2-3-5-15(12)29-16(10)26(30(27,28)18(23,24)25)9-11-6-7-14(19)13(8-11)17(20,21)22/h2-8H,9H2,1H3
InChIKeyKAJSUCBMYYKVBC-UHFFFAOYSA-N
MW471.42 g/mol
LogP6.22
Rot. Bonds4

About 1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide

1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide (PubChem CID 87198996) has the molecular formula C18H12F7NO2S2 and a molecular weight of 471.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide
PubChem CID87198996
Molecular FormulaC18H12F7NO2S2
Molecular Weight471.42 g/mol
Exact Mass471.02
IUPAC Name1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide
SMILESCc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)C(F)(F)F)sc2ccccc12
InChIInChI=1S/C18H12F7NO2S2/c1-10-12-4-2-3-5-15(12)29-16(10)26(30(27,28)18(23,24)25)9-11-6-7-14(19)13(8-11)17(20,21)22/h2-8H,9H2,1H3
InChIKeyKAJSUCBMYYKVBC-UHFFFAOYSA-N
XLogP6.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.42
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide (CID 87198996) is 1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide is Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)C(F)(F)F)sc2ccccc12.
What is the InChIKey of 1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide?
The InChIKey is KAJSUCBMYYKVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F7NO2S2/c1-10-12-4-2-3-5-15(12)29-16(10)26(30(27,28)18(23,24)25)9-11-6-7-14(19)13(8-11)17(20,21)22/h2-8H,9H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide?
1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide has a molecular weight of 471.42 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide is sourced from PubChem (CID 87198996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).