N-[2-(4-chlorophenyl)sulfanylethyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide

C19H21ClF2N2O3S2 — CID 100654278

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NCCSc1ccc(Cl)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H21ClF2N2O3S2/c1-29(26,27)24(15-6-9-17(21)18(22)13-15)11-2-3-19(25)23-10-12-28-16-7-4-14(20)5-8-16/h4-9,13H,2-3,10-12H2,1H3,(H,23,25)
InChIKeyOGTDGWQTBJRUNR-UHFFFAOYSA-N
MW462.97 g/mol
LogP4.07
Rot. Bonds10

About N-[2-(4-chlorophenyl)sulfanylethyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide

N-[2-(4-chlorophenyl)sulfanylethyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide (PubChem CID 100654278) has the molecular formula C19H21ClF2N2O3S2 and a molecular weight of 462.97 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
PubChem CID100654278
Molecular FormulaC19H21ClF2N2O3S2
Molecular Weight462.97 g/mol
Exact Mass462.07
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NCCSc1ccc(Cl)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H21ClF2N2O3S2/c1-29(26,27)24(15-6-9-17(21)18(22)13-15)11-2-3-19(25)23-10-12-28-16-7-4-14(20)5-8-16/h4-9,13H,2-3,10-12H2,1H3,(H,23,25)
InChIKeyOGTDGWQTBJRUNR-UHFFFAOYSA-N
XLogP4.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.97
LogP ≤ 54.07
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

2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30245911
N-[2-(3,4-difluoro-N-methylsulfonylanilino)ethyl]butanamide
CID 113072460
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2228271
2-(4-chloro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30219768
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)butanamide
CID 100578695
4-(3,4-difluoro-N-methylsulfonylanilino)-N-phenylbutanamide
CID 53287713
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53287618
N-(2-tert-butylsulfanylethyl)-4-(3-chloro-N-methylsulfonylanilino)butanamide
CID 53285469
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 53287780
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide
CID 133202028
N-(4-bromo-3-chlorophenyl)-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 100544170
2-[(4-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide
CID 132682385

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide (CID 100654278) is N-[2-(4-chlorophenyl)sulfanylethyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide is CS(=O)(=O)N(CCCC(=O)NCCSc1ccc(Cl)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide?
The InChIKey is OGTDGWQTBJRUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N2O3S2/c1-29(26,27)24(15-6-9-17(21)18(22)13-15)11-2-3-19(25)23-10-12-28-16-7-4-14(20)5-8-16/h4-9,13H,2-3,10-12H2,1H3,(H,23,25).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 462.97 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100654278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).