N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide

C18H17ClF2N2O3S2 — CID 55388279

IUPACN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)c(F)c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H17ClF2N2O3S2/c19-14-5-3-12(9-17(14)28(25,26)23-7-1-2-8-23)22-18(24)11-27-13-4-6-15(20)16(21)10-13/h3-6,9-10H,1-2,7-8,11H2,(H,22,24)
InChIKeyPSINNKTWIIMKDH-UHFFFAOYSA-N
MW446.93 g/mol
LogP4.13
Rot. Bonds6

About N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide

N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide (PubChem CID 55388279) has the molecular formula C18H17ClF2N2O3S2 and a molecular weight of 446.93 g/mol. Its IUPAC name is N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide
PubChem CID55388279
Molecular FormulaC18H17ClF2N2O3S2
Molecular Weight446.93 g/mol
Exact Mass446.03
IUPAC NameN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)c(F)c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H17ClF2N2O3S2/c19-14-5-3-12(9-17(14)28(25,26)23-7-1-2-8-23)22-18(24)11-27-13-4-6-15(20)16(21)10-13/h3-6,9-10H,1-2,7-8,11H2,(H,22,24)
InChIKeyPSINNKTWIIMKDH-UHFFFAOYSA-N
XLogP4.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 29479546
2-tert-butylsulfanyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 78769070
N-(3-chlorophenyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 9055593
N-(3,4-difluorophenyl)-2-(4-piperidin-1-ylsulfonylanilino)acetamide
CID 9083905
N-(3-amino-4-fluorophenyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 43345163
2-(3-chloro-4-fluorophenyl)sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 29479537
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)-N-(3,4-difluorophenyl)acetamide
CID 28556016
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 27929676
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 3471694
2-(4-amino-3-fluorophenyl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 79130934
2-(3,4-difluorophenyl)sulfanyl-N-naphthalen-2-ylacetamide
CID 7736930
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-oxoquinolin-1-yl)acetamide
CID 60586066

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide?
The IUPAC name of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide (CID 55388279) is N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide?
The canonical SMILES for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide is O=C(CSc1ccc(F)c(F)c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide?
The InChIKey is PSINNKTWIIMKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N2O3S2/c19-14-5-3-12(9-17(14)28(25,26)23-7-1-2-8-23)22-18(24)11-27-13-4-6-15(20)16(21)10-13/h3-6,9-10H,1-2,7-8,11H2,(H,22,24).
What are the key properties of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide?
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide has a molecular weight of 446.93 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide is sourced from PubChem (CID 55388279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).