N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide

C18H20ClFN2O3S2 — CID 2897271

IUPACN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccccc1F
InChIInChI=1S/C18H20ClFN2O3S2/c1-27(24,25)22(17-8-3-2-7-16(17)20)12-18(23)21-9-10-26-13-14-5-4-6-15(19)11-14/h2-8,11H,9-10,12-13H2,1H3,(H,21,23)
InChIKeyZXRAYHCCZCOSOC-UHFFFAOYSA-N
MW430.95 g/mol
LogP3.29
Rot. Bonds9

About N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide

N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide (PubChem CID 2897271) has the molecular formula C18H20ClFN2O3S2 and a molecular weight of 430.95 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
PubChem CID2897271
Molecular FormulaC18H20ClFN2O3S2
Molecular Weight430.95 g/mol
Exact Mass430.06
IUPAC NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccccc1F
InChIInChI=1S/C18H20ClFN2O3S2/c1-27(24,25)22(17-8-3-2-7-16(17)20)12-18(23)21-9-10-26-13-14-5-4-6-15(19)11-14/h2-8,11H,9-10,12-13H2,1H3,(H,21,23)
InChIKeyZXRAYHCCZCOSOC-UHFFFAOYSA-N
XLogP3.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.95
LogP ≤ 53.29
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-(N-(5-Chloro-2-methylphenyl)methylsulfonamido)-N-(2,6-difluorophenyl)acetamide
CID 2210370
2-[(5-Chloro-2-methyl-phenyl)-methanesulfonyl-amino]-N-cyclohexyl-acetamide
CID 647018
N-(tert-Butylcarbamoyl-methyl)-N-(3-chloro-4-fluoro-phenyl)-2-[(4-fluoro-phenylcarbamoyl)-methanesulfinyl]-acetamide
CID 647489
2-[benzyl(methylsulfonyl)amino]-N-(3-fluorophenyl)acetamide
CID 838549
N-(2-benzylsulfanylethyl)-2-[N-(dimethylsulfamoyl)anilino]acetamide
CID 2223138
2-[2-chloro(methylsulfonyl)-5-(trifluoromethyl)anilino]-N-(2-phenylethyl)acetamide
CID 2264446
N-[2-(Benzylsulfanyl)ethyl]-2-{N-[2-chloro-5-(trifluoromethyl)phenyl]methanesulfonamido}acetamide
CID 2280169
2-[(2-Fluoro-phenyl)-methanesulfonyl-amino]-N-(1-phenyl-ethyl)-acetamide
CID 2888964
N-(2-{[(3-Chlorophenyl)methyl]sulfanyl}ethyl)-2-(N-phenylmethanesulfonamido)propanamide
CID 2910977
N~1~-[2-(cyclohexylthio)ethyl]-N~2~-(2-fluorophenyl)-N~2~-[(4-methylphenyl)sulfonyl]glycinamide
CID 2929553
N~1~-{2-[(4-chlorobenzyl)thio]ethyl}-N~2~-[(dimethylamino)sulfonyl]-N~2~-phenylglycinamide
CID 2975928
N-(2-{[(2,4-Dichlorophenyl)methyl]sulfanyl}ethyl)-2-[(dimethylsulfamoyl)(phenyl)amino]acetamide
CID 2977292

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide (CID 2897271) is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide is CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccccc1F.
What is the InChIKey of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide?
The InChIKey is ZXRAYHCCZCOSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O3S2/c1-27(24,25)22(17-8-3-2-7-16(17)20)12-18(23)21-9-10-26-13-14-5-4-6-15(19)11-14/h2-8,11H,9-10,12-13H2,1H3,(H,21,23).
What are the key properties of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide?
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide has a molecular weight of 430.95 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 2897271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).