2-(2-fluoro-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide

C19H22F2N2O3S2 — CID 30221731

IUPAC2-(2-fluoro-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1ccc(F)cc1)c1ccccc1F
InChIInChI=1S/C19H22F2N2O3S2/c1-28(25,26)23(18-6-3-2-5-17(18)21)13-19(24)22-11-4-12-27-14-15-7-9-16(20)10-8-15/h2-3,5-10H,4,11-14H2,1H3,(H,22,24)
InChIKeyPHPHKCUKEBQOOM-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.17
Rot. Bonds10

About 2-(2-fluoro-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide

2-(2-fluoro-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30221731) has the molecular formula C19H22F2N2O3S2 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-(2-fluoro-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-(2-fluoro-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
PubChem CID30221731
Molecular FormulaC19H22F2N2O3S2
Molecular Weight428.53 g/mol
Exact Mass428.10
IUPAC Name2-(2-fluoro-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1ccc(F)cc1)c1ccccc1F
InChIInChI=1S/C19H22F2N2O3S2/c1-28(25,26)23(18-6-3-2-5-17(18)21)13-19(24)22-11-4-12-27-14-15-7-9-16(20)10-8-15/h2-3,5-10H,4,11-14H2,1H3,(H,22,24)
InChIKeyPHPHKCUKEBQOOM-UHFFFAOYSA-N
XLogP3.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.17
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

N-(3-benzylsulfanylpropyl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 30243383
N-(3-benzylsulfanylpropyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 30223972
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide
CID 30225921
N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 30254605
N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide
CID 30217365
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30223080
N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30301142
2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30220425
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
CID 126033516
N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30243170
N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 43897758
N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 30222620

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-(2-fluoro-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide (CID 30221731) is 2-(2-fluoro-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-(2-fluoro-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-(2-fluoro-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide is CS(=O)(=O)N(CC(=O)NCCCSCc1ccc(F)cc1)c1ccccc1F.
What is the InChIKey of 2-(2-fluoro-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is PHPHKCUKEBQOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O3S2/c1-28(25,26)23(18-6-3-2-5-17(18)21)13-19(24)22-11-4-12-27-14-15-7-9-16(20)10-8-15/h2-3,5-10H,4,11-14H2,1H3,(H,22,24).
What are the key properties of 2-(2-fluoro-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
2-(2-fluoro-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 428.53 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30221731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).