N-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide

C18H19ClFNOS — CID 66679737

IUPACN-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide
SMILESCN(Cc1ccccc1Cl)C(=O)CCCSc1ccc(F)cc1
InChIInChI=1S/C18H19ClFNOS/c1-21(13-14-5-2-3-6-17(14)19)18(22)7-4-12-23-16-10-8-15(20)9-11-16/h2-3,5-6,8-11H,4,7,12-13H2,1H3
InChIKeyUAKPBXNWMWCLSJ-UHFFFAOYSA-N
MW351.87 g/mol
LogP5.01
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide

N-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide (PubChem CID 66679737) has the molecular formula C18H19ClFNOS and a molecular weight of 351.87 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide
PubChem CID66679737
Molecular FormulaC18H19ClFNOS
Molecular Weight351.87 g/mol
Exact Mass351.09
IUPAC NameN-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide
SMILESCN(Cc1ccccc1Cl)C(=O)CCCSc1ccc(F)cc1
InChIInChI=1S/C18H19ClFNOS/c1-21(13-14-5-2-3-6-17(14)19)18(22)7-4-12-23-16-10-8-15(20)9-11-16/h2-3,5-6,8-11H,4,7,12-13H2,1H3
InChIKeyUAKPBXNWMWCLSJ-UHFFFAOYSA-N
XLogP5.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.87
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 2265253
N-[(2-Chlorophenyl)methyl]-3-{[(3-chlorophenyl)methyl]sulfanyl}propanamide
CID 4219372
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(2-chlorophenyl)methyl]sulfanyl}propanamide
CID 4987746
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(4-chlorophenyl)methyl]sulfanyl}propanamide
CID 16034235
N-(2-chlorobenzyl)-3-[(2-fluorobenzyl)sulfonyl]propanamide
CID 4148310
2-(2,4-dichlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]propanamide
CID 71229976
N-[(4-chlorophenyl)methyl]-2-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]acetamide
CID 24982639
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(4-methylphenyl)methyl]sulfanyl}propanamide
CID 4086398
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(3-chlorophenyl)methyl]sulfanyl}propanamide
CID 5057437
N-[(4-chlorophenyl)methyl]-2-[ethyl-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetamide
CID 16552641
N-(2-chlorobenzyl)-2-[(2-chloro-6-fluorobenzyl)sulfanyl]acetamide
CID 2243462
3-[(2-chlorophenyl)methylsulfonyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 4143060

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide (CID 66679737) is N-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide is CN(Cc1ccccc1Cl)C(=O)CCCSc1ccc(F)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide?
The InChIKey is UAKPBXNWMWCLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNOS/c1-21(13-14-5-2-3-6-17(14)19)18(22)7-4-12-23-16-10-8-15(20)9-11-16/h2-3,5-6,8-11H,4,7,12-13H2,1H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide?
N-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide has a molecular weight of 351.87 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide is sourced from PubChem (CID 66679737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).