N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide

C21H25F2NO3S — CID 31788051

IUPACN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
SMILESCOc1cc(CCNC(=O)CCSc2ccc(C)c(C)c2)ccc1OC(F)F
InChIInChI=1S/C21H25F2NO3S/c1-14-4-6-17(12-15(14)2)28-11-9-20(25)24-10-8-16-5-7-18(27-21(22)23)19(13-16)26-3/h4-7,12-13,21H,8-11H2,1-3H3,(H,24,25)
InChIKeyXMJWGTDXWDIVRD-UHFFFAOYSA-N
MW409.50 g/mol
LogP4.75
Rot. Bonds10

About N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide

N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide (PubChem CID 31788051) has the molecular formula C21H25F2NO3S and a molecular weight of 409.50 g/mol. Its IUPAC name is N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
PubChem CID31788051
Molecular FormulaC21H25F2NO3S
Molecular Weight409.50 g/mol
Exact Mass409.15
IUPAC NameN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
SMILESCOc1cc(CCNC(=O)CCSc2ccc(C)c(C)c2)ccc1OC(F)F
InChIInChI=1S/C21H25F2NO3S/c1-14-4-6-17(12-15(14)2)28-11-9-20(25)24-10-8-16-5-7-18(27-21(22)23)19(13-16)26-3/h4-7,12-13,21H,8-11H2,1-3H3,(H,24,25)
InChIKeyXMJWGTDXWDIVRD-UHFFFAOYSA-N
XLogP4.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-3-oxopropyl]-2-methylbenzamide
CID 8528959
N-[4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 46438041
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 24549061
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methoxy-4-methylbenzamide
CID 8528927
4-bromo-N-[3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-3-oxopropyl]benzamide
CID 26443729
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-methylbenzamide
CID 27883593
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 51434857
4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064
2-(1-adamantylsulfanyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide
CID 8513878
1-amino-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]cyclopropane-1-carboxamide
CID 65464069
2-(2-chloro-5-methylphenoxy)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide
CID 9482433
(2S)-2-(4-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methylbutanamide
CID 9482424

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide?
The IUPAC name of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide (CID 31788051) is N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide?
The canonical SMILES for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide is COc1cc(CCNC(=O)CCSc2ccc(C)c(C)c2)ccc1OC(F)F.
What is the InChIKey of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide?
The InChIKey is XMJWGTDXWDIVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2NO3S/c1-14-4-6-17(12-15(14)2)28-11-9-20(25)24-10-8-16-5-7-18(27-21(22)23)19(13-16)26-3/h4-7,12-13,21H,8-11H2,1-3H3,(H,24,25).
What are the key properties of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide?
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide has a molecular weight of 409.50 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide is sourced from PubChem (CID 31788051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).