N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide

C13H15ClFNOS — CID 100610014

IUPACN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
SMILESO=C(NCCSCc1c(F)cccc1Cl)C1CC1
InChIInChI=1S/C13H15ClFNOS/c14-11-2-1-3-12(15)10(11)8-18-7-6-16-13(17)9-4-5-9/h1-3,9H,4-8H2,(H,16,17)
InChIKeyJMIGWQTZDUAIRQ-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.24
Rot. Bonds6

About N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide (PubChem CID 100610014) has the molecular formula C13H15ClFNOS and a molecular weight of 287.79 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
PubChem CID100610014
Molecular FormulaC13H15ClFNOS
Molecular Weight287.79 g/mol
Exact Mass287.05
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
SMILESO=C(NCCSCc1c(F)cccc1Cl)C1CC1
InChIInChI=1S/C13H15ClFNOS/c14-11-2-1-3-12(15)10(11)8-18-7-6-16-13(17)9-4-5-9/h1-3,9H,4-8H2,(H,16,17)
InChIKeyJMIGWQTZDUAIRQ-UHFFFAOYSA-N
XLogP3.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromophenyl)methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43923058
1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 133167748
1-[(2,6-dichlorophenyl)methyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43923016
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-phenylacetamide
CID 3486493
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluorophenyl)acetamide
CID 100635401
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(4-chlorophenyl)sulfanylpropanamide
CID 126031261
(3R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802325
(3S)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 98054719
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 2177503
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
CID 2177989
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43923076
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 43928726

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide (CID 100610014) is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide is O=C(NCCSCc1c(F)cccc1Cl)C1CC1.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide?
The InChIKey is JMIGWQTZDUAIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNOS/c14-11-2-1-3-12(15)10(11)8-18-7-6-16-13(17)9-4-5-9/h1-3,9H,4-8H2,(H,16,17).
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide?
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide has a molecular weight of 287.79 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 100610014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).