2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide

C18H17ClFNO3S — CID 46664240

IUPAC2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCC(SCc1cc(Cl)c2c(c1)OCO2)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H17ClFNO3S/c1-11(18(22)21-8-12-2-4-14(20)5-3-12)25-9-13-6-15(19)17-16(7-13)23-10-24-17/h2-7,11H,8-10H2,1H3,(H,21,22)
InChIKeyQLYYMWWTGNLMJR-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.15
Rot. Bonds6

About 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide

2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 46664240) has the molecular formula C18H17ClFNO3S and a molecular weight of 381.86 g/mol. Its IUPAC name is 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID46664240
Molecular FormulaC18H17ClFNO3S
Molecular Weight381.86 g/mol
Exact Mass381.06
IUPAC Name2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCC(SCc1cc(Cl)c2c(c1)OCO2)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H17ClFNO3S/c1-11(18(22)21-8-12-2-4-14(20)5-3-12)25-9-13-6-15(19)17-16(7-13)23-10-24-17/h2-7,11H,8-10H2,1H3,(H,21,22)
InChIKeyQLYYMWWTGNLMJR-UHFFFAOYSA-N
XLogP4.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide
CID 41259137
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid
CID 93303357
N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]acetamide
CID 17424665
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide
CID 7467349
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 46646744
7-chloro-N-ethyl-N-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 51198670
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 2631259
N-[(4-fluorophenyl)methyl]-2-(2-methoxyethylsulfanyl)propanamide
CID 71926090
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]propanamide
CID 26745796
N-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)sulfanylpropanamide
CID 46621783
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 51276808
methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 60780671

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide (CID 46664240) is 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide is CC(SCc1cc(Cl)c2c(c1)OCO2)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is QLYYMWWTGNLMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3S/c1-11(18(22)21-8-12-2-4-14(20)5-3-12)25-9-13-6-15(19)17-16(7-13)23-10-24-17/h2-7,11H,8-10H2,1H3,(H,21,22).
What are the key properties of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 381.86 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 46664240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).