2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

C18H18ClFN2O3S2 — CID 29479546

IUPAC2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1ccc(F)c(Cl)c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H18ClFN2O3S2/c19-16-11-14(6-7-17(16)20)26-12-18(23)21-13-4-3-5-15(10-13)27(24,25)22-8-1-2-9-22/h3-7,10-11H,1-2,8-9,12H2,(H,21,23)
InChIKeyDJHCDZUWBIPQJV-UHFFFAOYSA-N
MW428.94 g/mol
LogP3.99
Rot. Bonds6

About 2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 29479546) has the molecular formula C18H18ClFN2O3S2 and a molecular weight of 428.94 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID29479546
Molecular FormulaC18H18ClFN2O3S2
Molecular Weight428.94 g/mol
Exact Mass428.04
IUPAC Name2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1ccc(F)c(Cl)c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H18ClFN2O3S2/c19-16-11-14(6-7-17(16)20)26-12-18(23)21-13-4-3-5-15(10-13)27(24,25)22-8-1-2-9-22/h3-7,10-11H,1-2,8-9,12H2,(H,21,23)
InChIKeyDJHCDZUWBIPQJV-UHFFFAOYSA-N
XLogP3.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3424032
2-(3-chloro-4-fluorophenyl)sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 29479537
2-(4-ethoxyphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9404160
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 55388279
3-(4-fluorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9414940
2-[1-(4-fluorophenyl)ethylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 60540977
3-(4-chlorophenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24554825
2-(2,4-dichlorophenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4798258
3-(4-chlorophenyl)-N-(3-piperidin-1-ylsulfonylphenyl)propanamide
CID 41484446
2,6-difluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252564
2-(2-chloroanilino)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9098739
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4870004

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 29479546) is 2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is O=C(CSc1ccc(F)c(Cl)c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is DJHCDZUWBIPQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O3S2/c19-16-11-14(6-7-17(16)20)26-12-18(23)21-13-4-3-5-15(10-13)27(24,25)22-8-1-2-9-22/h3-7,10-11H,1-2,8-9,12H2,(H,21,23).
What are the key properties of 2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 428.94 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 29479546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).