2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide

C25H29N3O3S2 — CID 46302023

IUPAC2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
SMILESCCC(Sc1cc(C)c2cccc(C)c2n1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C25H29N3O3S2/c1-4-22(32-23-16-18(3)21-9-7-8-17(2)24(21)27-23)25(29)26-19-10-12-20(13-11-19)33(30,31)28-14-5-6-15-28/h7-13,16,22H,4-6,14-15H2,1-3H3,(H,26,29)
InChIKeyKQTSJYFKOPAYIU-UHFFFAOYSA-N
MW483.66 g/mol
LogP5.15
Rot. Bonds7

About 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide

2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide (PubChem CID 46302023) has the molecular formula C25H29N3O3S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide.

Molecular Properties

Compound Name2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
PubChem CID46302023
Molecular FormulaC25H29N3O3S2
Molecular Weight483.66 g/mol
Exact Mass483.17
IUPAC Name2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
SMILESCCC(Sc1cc(C)c2cccc(C)c2n1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C25H29N3O3S2/c1-4-22(32-23-16-18(3)21-9-7-8-17(2)24(21)27-23)25(29)26-19-10-12-20(13-11-19)33(30,31)28-14-5-6-15-28/h7-13,16,22H,4-6,14-15H2,1-3H3,(H,26,29)
InChIKeyKQTSJYFKOPAYIU-UHFFFAOYSA-N
XLogP5.15
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[4-(dimethylsulfamoyl)phenyl]butanamide
CID 46302020
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-hydroxyphenyl)butanamide
CID 46302009
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide
CID 46302008
N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304363
N-(4-methylphenyl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide
CID 46302157
N-(5-chloro-2-methylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide
CID 46302000
N-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylbutanamide
CID 46302357
N-(3-chloro-4-methylphenyl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide
CID 46302173
N-(4-ethylphenyl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide
CID 46302158
(2R)-2-(2,6-dimethylphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9297404
(2S)-N-(4-acetamidophenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide
CID 7363693
2-(4,8-dimethyl-2-oxoquinolin-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 46301180

Frequently Asked Questions

What is the IUPAC name of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The IUPAC name of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide (CID 46302023) is 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide.
What is the SMILES notation for 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The canonical SMILES for 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide is CCC(Sc1cc(C)c2cccc(C)c2n1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The InChIKey is KQTSJYFKOPAYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S2/c1-4-22(32-23-16-18(3)21-9-7-8-17(2)24(21)27-23)25(29)26-19-10-12-20(13-11-19)33(30,31)28-14-5-6-15-28/h7-13,16,22H,4-6,14-15H2,1-3H3,(H,26,29).
What are the key properties of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide?
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide has a molecular weight of 483.66 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide is sourced from PubChem (CID 46302023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).