N-(2,6-difluorophenyl)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]propanamide

C21H20F2N2O3S2 — CID 112816880

IUPACN-(2,6-difluorophenyl)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]propanamide
SMILESCCc1ccc(-c2nc(CS(=O)(=O)C(C)C(=O)Nc3c(F)cccc3F)cs2)cc1
InChIInChI=1S/C21H20F2N2O3S2/c1-3-14-7-9-15(10-8-14)21-24-16(11-29-21)12-30(27,28)13(2)20(26)25-19-17(22)5-4-6-18(19)23/h4-11,13H,3,12H2,1-2H3,(H,25,26)
InChIKeySQEULPPRTWSIGU-UHFFFAOYSA-N
MW450.53 g/mol
LogP4.59
Rot. Bonds7

About N-(2,6-difluorophenyl)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]propanamide

N-(2,6-difluorophenyl)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]propanamide (PubChem CID 112816880) has the molecular formula C21H20F2N2O3S2 and a molecular weight of 450.53 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]propanamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]propanamide
PubChem CID112816880
Molecular FormulaC21H20F2N2O3S2
Molecular Weight450.53 g/mol
Exact Mass450.09
IUPAC NameN-(2,6-difluorophenyl)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]propanamide
SMILESCCc1ccc(-c2nc(CS(=O)(=O)C(C)C(=O)Nc3c(F)cccc3F)cs2)cc1
InChIInChI=1S/C21H20F2N2O3S2/c1-3-14-7-9-15(10-8-14)21-24-16(11-29-21)12-30(27,28)13(2)20(26)25-19-17(22)5-4-6-18(19)23/h4-11,13H,3,12H2,1-2H3,(H,25,26)
InChIKeySQEULPPRTWSIGU-UHFFFAOYSA-N
XLogP4.59
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]propanamide
CID 112816877
(2S)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]-N-phenylpropanamide
CID 51936036
[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate
CID 40747613
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 31976871
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetate
CID 8626275
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 18593828
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]-N-(4-ethylsulfonylphenyl)acetamide
CID 18275779
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetamide
CID 55776374
(2S)-2-methylsulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 97030329
N-(2-fluorophenyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfinyl]propanamide
CID 56808134
(2R)-2-(4-ethylphenoxy)-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]propanamide
CID 35342111
N-[3-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 55537701

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]propanamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]propanamide (CID 112816880) is N-(2,6-difluorophenyl)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]propanamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]propanamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]propanamide is CCc1ccc(-c2nc(CS(=O)(=O)C(C)C(=O)Nc3c(F)cccc3F)cs2)cc1.
What is the InChIKey of N-(2,6-difluorophenyl)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]propanamide?
The InChIKey is SQEULPPRTWSIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O3S2/c1-3-14-7-9-15(10-8-14)21-24-16(11-29-21)12-30(27,28)13(2)20(26)25-19-17(22)5-4-6-18(19)23/h4-11,13H,3,12H2,1-2H3,(H,25,26).
What are the key properties of N-(2,6-difluorophenyl)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]propanamide?
N-(2,6-difluorophenyl)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]propanamide has a molecular weight of 450.53 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]propanamide is sourced from PubChem (CID 112816880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).