2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide

C20H24F2N2O3S2 — CID 132672533

IUPAC2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
SMILESCc1ccc(CSCCNC(=O)C(C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H24F2N2O3S2/c1-14-4-6-16(7-5-14)13-28-11-10-23-20(25)15(2)24(29(3,26)27)17-8-9-18(21)19(22)12-17/h4-9,12,15H,10-11,13H2,1-3H3,(H,23,25)
InChIKeyLNAQAAYRVSMOKS-UHFFFAOYSA-N
MW442.55 g/mol
LogP3.48
Rot. Bonds9

About 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide

2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide (PubChem CID 132672533) has the molecular formula C20H24F2N2O3S2 and a molecular weight of 442.55 g/mol. Its IUPAC name is 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide.

Molecular Properties

Compound Name2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
PubChem CID132672533
Molecular FormulaC20H24F2N2O3S2
Molecular Weight442.55 g/mol
Exact Mass442.12
IUPAC Name2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
SMILESCc1ccc(CSCCNC(=O)C(C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H24F2N2O3S2/c1-14-4-6-16(7-5-14)13-28-11-10-23-20(25)15(2)24(29(3,26)27)17-8-9-18(21)19(22)12-17/h4-9,12,15H,10-11,13H2,1-3H3,(H,23,25)
InChIKeyLNAQAAYRVSMOKS-UHFFFAOYSA-N
XLogP3.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.48
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

(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 126413449
(2R)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 7297206
2-(2-fluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 132667453
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 132673314
(2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 99131928
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 2929007
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 126416334
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-(dimethylamino)propyl]propanamide
CID 133228169
N-(2-cyclohexylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 133170726
(2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 100660301
2-(4-ethyl-N-methylsulfonylanilino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 132671606
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(naphthalen-2-ylmethyl)propanamide
CID 133218889

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide?
The IUPAC name of 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide (CID 132672533) is 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide.
What is the SMILES notation for 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide?
The canonical SMILES for 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide is Cc1ccc(CSCCNC(=O)C(C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide?
The InChIKey is LNAQAAYRVSMOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O3S2/c1-14-4-6-16(7-5-14)13-28-11-10-23-20(25)15(2)24(29(3,26)27)17-8-9-18(21)19(22)12-17/h4-9,12,15H,10-11,13H2,1-3H3,(H,23,25).
What are the key properties of 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide?
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide has a molecular weight of 442.55 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide is sourced from PubChem (CID 132672533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).