N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide

C24H27N3O3S2 — CID 1176164

IUPACN-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc(C)c2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)cc2c1
InChIInChI=1S/C24H27N3O3S2/c1-16-12-17(2)23-19(13-16)14-18(3)24(26-23)31-15-22(28)25-20-6-8-21(9-7-20)32(29,30)27-10-4-5-11-27/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H,25,28)
InChIKeyYEOAWSUYHVESIF-UHFFFAOYSA-N
MW469.63 g/mol
LogP4.68
Rot. Bonds6

About N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide

N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide (PubChem CID 1176164) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide
PubChem CID1176164
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC NameN-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc(C)c2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)cc2c1
InChIInChI=1S/C24H27N3O3S2/c1-16-12-17(2)23-19(13-16)14-18(3)24(26-23)31-15-22(28)25-20-6-8-21(9-7-20)32(29,30)27-10-4-5-11-27/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H,25,28)
InChIKeyYEOAWSUYHVESIF-UHFFFAOYSA-N
XLogP4.68
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide (CID 1176164) is N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide is Cc1cc(C)c2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)cc2c1.
What is the InChIKey of N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide?
The InChIKey is YEOAWSUYHVESIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-16-12-17(2)23-19(13-16)14-18(3)24(26-23)31-15-22(28)25-20-6-8-21(9-7-20)32(29,30)27-10-4-5-11-27/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H,25,28).
What are the key properties of N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide?
N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide has a molecular weight of 469.63 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 1176164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).