N-[3-[5-(3-ethoxyphenyl)thiophene-2-carbonyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C20H16F3NO4S2 — CID 162534508

IUPACN-[3-[5-(3-ethoxyphenyl)thiophene-2-carbonyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCOc1cccc(-c2ccc(C(=O)c3cccc(NS(=O)(=O)C(F)(F)F)c3)s2)c1
InChIInChI=1S/C20H16F3NO4S2/c1-2-28-16-8-4-5-13(12-16)17-9-10-18(29-17)19(25)14-6-3-7-15(11-14)24-30(26,27)20(21,22)23/h3-12,24H,2H2,1H3
InChIKeyLMADVDQOYYYDBI-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.31
Rot. Bonds7

About N-[3-[5-(3-ethoxyphenyl)thiophene-2-carbonyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[3-[5-(3-ethoxyphenyl)thiophene-2-carbonyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 162534508) has the molecular formula C20H16F3NO4S2 and a molecular weight of 455.48 g/mol. Its IUPAC name is N-[3-[5-(3-ethoxyphenyl)thiophene-2-carbonyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(3-ethoxyphenyl)thiophene-2-carbonyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID162534508
Molecular FormulaC20H16F3NO4S2
Molecular Weight455.48 g/mol
Exact Mass455.05
IUPAC NameN-[3-[5-(3-ethoxyphenyl)thiophene-2-carbonyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCOc1cccc(-c2ccc(C(=O)c3cccc(NS(=O)(=O)C(F)(F)F)c3)s2)c1
InChIInChI=1S/C20H16F3NO4S2/c1-2-28-16-8-4-5-13(12-16)17-9-10-18(29-17)19(25)14-6-3-7-15(11-14)24-30(26,27)20(21,22)23/h3-12,24H,2H2,1H3
InChIKeyLMADVDQOYYYDBI-UHFFFAOYSA-N
XLogP5.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate
CID 86596855
N-[3-(3,4-dimethylbenzoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 71388181
3-fluoro-N-[3-[5-(3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
CID 122194315
(4,5-dimethylthiophen-2-yl)-(3-ethoxyphenyl)methanone
CID 115791309
(3-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 62801807
N-[[3-[5-(3-hydroxybenzoyl)thiophen-2-yl]phenyl]methyl]methanesulfonamide
CID 56928978
phenyl-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone
CID 135016793
1-benzothiophen-2-yl-(3-ethoxyphenyl)methanone
CID 115791389
N-(3-ethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 60534149
N-(3-ethoxyphenyl)-2-hydroxybenzenesulfonamide
CID 81241070
3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid
CID 166909603
3-[(3-tert-butyl-4-ethoxyphenyl)sulfonylamino]benzoic acid
CID 39845160

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(3-ethoxyphenyl)thiophene-2-carbonyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[3-[5-(3-ethoxyphenyl)thiophene-2-carbonyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 162534508) is N-[3-[5-(3-ethoxyphenyl)thiophene-2-carbonyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[3-[5-(3-ethoxyphenyl)thiophene-2-carbonyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[3-[5-(3-ethoxyphenyl)thiophene-2-carbonyl]phenyl]-1,1,1-trifluoromethanesulfonamide is CCOc1cccc(-c2ccc(C(=O)c3cccc(NS(=O)(=O)C(F)(F)F)c3)s2)c1.
What is the InChIKey of N-[3-[5-(3-ethoxyphenyl)thiophene-2-carbonyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is LMADVDQOYYYDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO4S2/c1-2-28-16-8-4-5-13(12-16)17-9-10-18(29-17)19(25)14-6-3-7-15(11-14)24-30(26,27)20(21,22)23/h3-12,24H,2H2,1H3.
What are the key properties of N-[3-[5-(3-ethoxyphenyl)thiophene-2-carbonyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[3-[5-(3-ethoxyphenyl)thiophene-2-carbonyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 455.48 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(3-ethoxyphenyl)thiophene-2-carbonyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 162534508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).