N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide

C19H22ClFN2O3S2 — CID 132673314

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
SMILESCC(C(=O)NCCSCc1ccc(Cl)cc1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C19H22ClFN2O3S2/c1-14(23(28(2,25)26)18-9-7-17(21)8-10-18)19(24)22-11-12-27-13-15-3-5-16(20)6-4-15/h3-10,14H,11-13H2,1-2H3,(H,22,24)
InChIKeyCADNBTVWZNCLAK-UHFFFAOYSA-N
MW444.98 g/mol
LogP3.68
Rot. Bonds9

About N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide (PubChem CID 132673314) has the molecular formula C19H22ClFN2O3S2 and a molecular weight of 444.98 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
PubChem CID132673314
Molecular FormulaC19H22ClFN2O3S2
Molecular Weight444.98 g/mol
Exact Mass444.07
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
SMILESCC(C(=O)NCCSCc1ccc(Cl)cc1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C19H22ClFN2O3S2/c1-14(23(28(2,25)26)18-9-7-17(21)8-10-18)19(24)22-11-12-27-13-15-3-5-16(20)6-4-15/h3-10,14H,11-13H2,1-2H3,(H,22,24)
InChIKeyCADNBTVWZNCLAK-UHFFFAOYSA-N
XLogP3.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.98
LogP ≤ 53.68
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
2-(4-chloro-N-methylsulfonylanilino)-N-[3-(4-fluorophenyl)propyl]propanamide
CID 132664346
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 132672533
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 8991446
(2R)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 7297206
2-(4-ethyl-N-methylsulfonylanilino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 132671606
2-(2-fluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 132667453
(2R)-N-butyl-2-(4-chloro-N-methylsulfonylanilino)propanamide
CID 126415319
(2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126031870
(2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2283435
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 2929007
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide
CID 124561221

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide (CID 132673314) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide is CC(C(=O)NCCSCc1ccc(Cl)cc1)N(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is CADNBTVWZNCLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O3S2/c1-14(23(28(2,25)26)18-9-7-17(21)8-10-18)19(24)22-11-12-27-13-15-3-5-16(20)6-4-15/h3-10,14H,11-13H2,1-2H3,(H,22,24).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide has a molecular weight of 444.98 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 132673314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).