3-(difluoromethoxy)-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxybenzamide

C18H18F3NO3S — CID 55741143

IUPAC3-(difluoromethoxy)-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCCSc2ccc(F)cc2)cc1OC(F)F
InChIInChI=1S/C18H18F3NO3S/c1-24-15-8-3-12(11-16(15)25-18(20)21)17(23)22-9-2-10-26-14-6-4-13(19)5-7-14/h3-8,11,18H,2,9-10H2,1H3,(H,22,23)
InChIKeyAZQHCQUBUGUCFW-UHFFFAOYSA-N
MW385.41 g/mol
LogP4.35
Rot. Bonds9

About 3-(difluoromethoxy)-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxybenzamide

3-(difluoromethoxy)-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxybenzamide (PubChem CID 55741143) has the molecular formula C18H18F3NO3S and a molecular weight of 385.41 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxybenzamide
PubChem CID55741143
Molecular FormulaC18H18F3NO3S
Molecular Weight385.41 g/mol
Exact Mass385.10
IUPAC Name3-(difluoromethoxy)-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCCSc2ccc(F)cc2)cc1OC(F)F
InChIInChI=1S/C18H18F3NO3S/c1-24-15-8-3-12(11-16(15)25-18(20)21)17(23)22-9-2-10-26-14-6-4-13(19)5-7-14/h3-8,11,18H,2,9-10H2,1H3,(H,22,23)
InChIKeyAZQHCQUBUGUCFW-UHFFFAOYSA-N
XLogP4.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.35
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

3-(difluoromethoxy)-4-methoxy-N-(3-phenoxypropyl)benzamide
CID 55739120
5-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]pentanoic acid
CID 119234202
N-(2-aminoethyl)-3-(difluoromethoxy)-4-methoxybenzamide
CID 119383172
4-N-[3-(4-fluorophenyl)sulfanylpropyl]benzene-1,4-dicarboxamide
CID 30860863
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
3-(difluoromethoxy)-4-methoxy-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119391951
N-[2-(4-chlorophenoxy)ethyl]-3-(difluoromethoxy)-4-methoxybenzamide
CID 46489928
4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064
3-(difluoromethoxy)-N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-4-methoxybenzamide
CID 51953209
3-(difluoromethoxy)-4-methoxy-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119534962

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxybenzamide?
The IUPAC name of 3-(difluoromethoxy)-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxybenzamide (CID 55741143) is 3-(difluoromethoxy)-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxybenzamide.
What is the SMILES notation for 3-(difluoromethoxy)-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxybenzamide?
The canonical SMILES for 3-(difluoromethoxy)-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCCSc2ccc(F)cc2)cc1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxybenzamide?
The InChIKey is AZQHCQUBUGUCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3S/c1-24-15-8-3-12(11-16(15)25-18(20)21)17(23)22-9-2-10-26-14-6-4-13(19)5-7-14/h3-8,11,18H,2,9-10H2,1H3,(H,22,23).
What are the key properties of 3-(difluoromethoxy)-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxybenzamide?
3-(difluoromethoxy)-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxybenzamide has a molecular weight of 385.41 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxybenzamide is sourced from PubChem (CID 55741143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).