N-(2-benzylsulfanylethyl)-4-(difluoromethoxy)-3-methoxybenzamide

C18H19F2NO3S — CID 8749675

IUPACN-(2-benzylsulfanylethyl)-4-(difluoromethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCSCc2ccccc2)ccc1OC(F)F
InChIInChI=1S/C18H19F2NO3S/c1-23-16-11-14(7-8-15(16)24-18(19)20)17(22)21-9-10-25-12-13-5-3-2-4-6-13/h2-8,11,18H,9-10,12H2,1H3,(H,21,22)
InChIKeyFQDGZYJOAHLVDZ-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.96
Rot. Bonds9

About N-(2-benzylsulfanylethyl)-4-(difluoromethoxy)-3-methoxybenzamide

N-(2-benzylsulfanylethyl)-4-(difluoromethoxy)-3-methoxybenzamide (PubChem CID 8749675) has the molecular formula C18H19F2NO3S and a molecular weight of 367.42 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-4-(difluoromethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-4-(difluoromethoxy)-3-methoxybenzamide
PubChem CID8749675
Molecular FormulaC18H19F2NO3S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC NameN-(2-benzylsulfanylethyl)-4-(difluoromethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCSCc2ccccc2)ccc1OC(F)F
InChIInChI=1S/C18H19F2NO3S/c1-23-16-11-14(7-8-15(16)24-18(19)20)17(22)21-9-10-25-12-13-5-3-2-4-6-13/h2-8,11,18H,9-10,12H2,1H3,(H,21,22)
InChIKeyFQDGZYJOAHLVDZ-UHFFFAOYSA-N
XLogP3.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]ethylsulfanyl]acetic acid
CID 119241438
4-(difluoromethoxy)-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 78783270
4-(difluoromethoxy)-3-methoxy-N-propylbenzamide
CID 78768368
4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 55633946
N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide
CID 9470342
3-(difluoromethoxy)-4-methoxy-N-(3-phenoxypropyl)benzamide
CID 55739120
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methoxy-4-methylbenzamide
CID 8528927
N-(2-benzylsulfanylethyl)-2-methoxybenzamide
CID 5225725
4-(difluoromethoxy)-3-methoxy-N-phenylbenzamide
CID 2171846
N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 2171958
2-(2-benzylsulfanylethylamino)-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride
CID 117067940

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-4-(difluoromethoxy)-3-methoxybenzamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-4-(difluoromethoxy)-3-methoxybenzamide (CID 8749675) is N-(2-benzylsulfanylethyl)-4-(difluoromethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-4-(difluoromethoxy)-3-methoxybenzamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-4-(difluoromethoxy)-3-methoxybenzamide is COc1cc(C(=O)NCCSCc2ccccc2)ccc1OC(F)F.
What is the InChIKey of N-(2-benzylsulfanylethyl)-4-(difluoromethoxy)-3-methoxybenzamide?
The InChIKey is FQDGZYJOAHLVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO3S/c1-23-16-11-14(7-8-15(16)24-18(19)20)17(22)21-9-10-25-12-13-5-3-2-4-6-13/h2-8,11,18H,9-10,12H2,1H3,(H,21,22).
What are the key properties of N-(2-benzylsulfanylethyl)-4-(difluoromethoxy)-3-methoxybenzamide?
N-(2-benzylsulfanylethyl)-4-(difluoromethoxy)-3-methoxybenzamide has a molecular weight of 367.42 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-4-(difluoromethoxy)-3-methoxybenzamide is sourced from PubChem (CID 8749675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).