2-[6-(azepan-1-ylsulfonyl)-4-methylquinolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

C25H29N3O4S2 — CID 46367250

IUPAC2-[6-(azepan-1-ylsulfonyl)-4-methylquinolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCCCCC4)ccc3n2)cc1
InChIInChI=1S/C25H29N3O4S2/c1-18-15-25(33-17-24(29)26-19-7-9-20(32-2)10-8-19)27-23-12-11-21(16-22(18)23)34(30,31)28-13-5-3-4-6-14-28/h7-12,15-16H,3-6,13-14,17H2,1-2H3,(H,26,29)
InChIKeyXIRPLYNMXCBLBH-UHFFFAOYSA-N
MW499.66 g/mol
LogP4.85
Rot. Bonds7

About 2-[6-(azepan-1-ylsulfonyl)-4-methylquinolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

2-[6-(azepan-1-ylsulfonyl)-4-methylquinolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 46367250) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 2-[6-(azepan-1-ylsulfonyl)-4-methylquinolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[6-(azepan-1-ylsulfonyl)-4-methylquinolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID46367250
Molecular FormulaC25H29N3O4S2
Molecular Weight499.66 g/mol
Exact Mass499.16
IUPAC Name2-[6-(azepan-1-ylsulfonyl)-4-methylquinolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCCCCC4)ccc3n2)cc1
InChIInChI=1S/C25H29N3O4S2/c1-18-15-25(33-17-24(29)26-19-7-9-20(32-2)10-8-19)27-23-12-11-21(16-22(18)23)34(30,31)28-13-5-3-4-6-14-28/h7-12,15-16H,3-6,13-14,17H2,1-2H3,(H,26,29)
InChIKeyXIRPLYNMXCBLBH-UHFFFAOYSA-N
XLogP4.85
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-(azepan-1-ylsulfonyl)-4-methylquinolin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 46367251
N-(4-ethoxyphenyl)-2-(4-methyl-6-pyrrolidin-1-ylsulfonylquinolin-2-yl)sulfanylacetamide
CID 46367129
N-(4-methoxyphenyl)-2-(4-methyl-6-morpholin-4-ylsulfonylquinolin-2-yl)sulfanylacetamide
CID 46367204
N-(3-chloro-4-methylphenyl)-2-(4-methyl-6-piperidin-1-ylsulfonylquinolin-2-yl)sulfanylacetamide
CID 20930357
N-(3,5-difluorophenyl)-2-(4-methyl-6-piperidin-1-ylsulfonylquinolin-2-yl)sulfanylacetamide
CID 46367154
N-(3-chlorophenyl)-2-(4-methyl-6-piperidin-1-ylsulfonylquinolin-2-yl)sulfanylacetamide
CID 46367156
N-(3-methoxyphenyl)-2-[4-methyl-6-(4-methylpiperidin-1-yl)sulfonylquinolin-2-yl]sulfanylacetamide
CID 46367234
2-[4-methyl-6-(4-methylpiperidin-1-yl)sulfonylquinolin-2-yl]sulfanyl-N-phenylacetamide
CID 46367228
N-(4-ethylphenyl)-2-(4-methyl-6-morpholin-4-ylsulfonylquinolin-2-yl)sulfanylacetamide
CID 46367214
N-(4-methoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7759366
N-(4-methoxyphenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23959548
2-(4-methoxyphenyl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 28633089

Frequently Asked Questions

What is the IUPAC name of 2-[6-(azepan-1-ylsulfonyl)-4-methylquinolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[6-(azepan-1-ylsulfonyl)-4-methylquinolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 46367250) is 2-[6-(azepan-1-ylsulfonyl)-4-methylquinolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[6-(azepan-1-ylsulfonyl)-4-methylquinolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[6-(azepan-1-ylsulfonyl)-4-methylquinolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCCCCC4)ccc3n2)cc1.
What is the InChIKey of 2-[6-(azepan-1-ylsulfonyl)-4-methylquinolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is XIRPLYNMXCBLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-18-15-25(33-17-24(29)26-19-7-9-20(32-2)10-8-19)27-23-12-11-21(16-22(18)23)34(30,31)28-13-5-3-4-6-14-28/h7-12,15-16H,3-6,13-14,17H2,1-2H3,(H,26,29).
What are the key properties of 2-[6-(azepan-1-ylsulfonyl)-4-methylquinolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[6-(azepan-1-ylsulfonyl)-4-methylquinolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 499.66 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(azepan-1-ylsulfonyl)-4-methylquinolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 46367250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).