2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide

C18H19Cl2FN2O3S2 — CID 30245911

IUPAC2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSc1ccc(Cl)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H19Cl2FN2O3S2/c1-28(25,26)23(14-5-8-17(21)16(20)11-14)12-18(24)22-9-2-10-27-15-6-3-13(19)4-7-15/h3-8,11H,2,9-10,12H2,1H3,(H,22,24)
InChIKeyDNWXEAQLQXPSLB-UHFFFAOYSA-N
MW465.40 g/mol
LogP4.20
Rot. Bonds9

About 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide

2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide (PubChem CID 30245911) has the molecular formula C18H19Cl2FN2O3S2 and a molecular weight of 465.40 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
PubChem CID30245911
Molecular FormulaC18H19Cl2FN2O3S2
Molecular Weight465.40 g/mol
Exact Mass464.02
IUPAC Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSc1ccc(Cl)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H19Cl2FN2O3S2/c1-28(25,26)23(14-5-8-17(21)16(20)11-14)12-18(24)22-9-2-10-27-15-6-3-13(19)4-7-15/h3-8,11H,2,9-10,12H2,1H3,(H,22,24)
InChIKeyDNWXEAQLQXPSLB-UHFFFAOYSA-N
XLogP4.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 54.20
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-(4-chloro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30219768
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2228271
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 30221096
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-propylacetamide
CID 2226135
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-ethoxypropyl)acetamide
CID 126411249
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 30223775
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30245927
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 43901187
N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 30219444
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30222610
N-[2-(4-chlorophenyl)sulfanylethyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 100654278
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide
CID 30220878

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide?
The IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide (CID 30245911) is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide is CS(=O)(=O)N(CC(=O)NCCCSc1ccc(Cl)cc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide?
The InChIKey is DNWXEAQLQXPSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2FN2O3S2/c1-28(25,26)23(14-5-8-17(21)16(20)11-14)12-18(24)22-9-2-10-27-15-6-3-13(19)4-7-15/h3-8,11H,2,9-10,12H2,1H3,(H,22,24).
What are the key properties of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide?
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide has a molecular weight of 465.40 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide is sourced from PubChem (CID 30245911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).