2-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinoline

C21H29N3O2S — CID 92864402

IUPAC2-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinoline
SMILESC[C@H]1CCCCN1S(=O)(=O)c1ccc2nc(N3CCCCCC3)ccc2c1
InChIInChI=1S/C21H29N3O2S/c1-17-8-4-7-15-24(17)27(25,26)19-10-11-20-18(16-19)9-12-21(22-20)23-13-5-2-3-6-14-23/h9-12,16-17H,2-8,13-15H2,1H3/t17-/m0/s1
InChIKeyBPNPDDHTCYIYHJ-KRWDZBQOSA-N
MW387.55 g/mol
LogP4.18
Rot. Bonds3

About 2-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinoline

2-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinoline (PubChem CID 92864402) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinoline.

Molecular Properties

Compound Name2-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinoline
PubChem CID92864402
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name2-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinoline
SMILESC[C@H]1CCCCN1S(=O)(=O)c1ccc2nc(N3CCCCCC3)ccc2c1
InChIInChI=1S/C21H29N3O2S/c1-17-8-4-7-15-24(17)27(25,26)19-10-11-20-18(16-19)9-12-21(22-20)23-13-5-2-3-6-14-23/h9-12,16-17H,2-8,13-15H2,1H3/t17-/m0/s1
InChIKeyBPNPDDHTCYIYHJ-KRWDZBQOSA-N
XLogP4.18
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-piperidin-1-ylquinoline
CID 92887045
2-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)sulfonylquinoline
CID 46283450
2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(2-methylpiperidin-1-yl)sulfonylquinoline
CID 50760442
2-(2,3-dihydroindol-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]sulfonylquinoline
CID 92887015
6-(2-methylpyrrolidin-1-yl)sulfonylquinolin-2-amine
CID 62162789
2-methyl-1-naphthalen-2-ylsulfonylpiperidine
CID 3745150
N-(3-methoxyphenyl)-6-[(2R)-2-methylpiperidin-1-yl]sulfonylquinolin-2-amine
CID 92887004
1-(3,4-difluorophenyl)sulfonyl-2-methylpiperidine
CID 3701058
(3S)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxylic acid
CID 92863878
2-(2-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione
CID 3801619
(2S)-2-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 1168281
[6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-yl]hydrazine
CID 99966649

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinoline?
The IUPAC name of 2-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinoline (CID 92864402) is 2-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinoline.
What is the SMILES notation for 2-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinoline?
The canonical SMILES for 2-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinoline is C[C@H]1CCCCN1S(=O)(=O)c1ccc2nc(N3CCCCCC3)ccc2c1.
What is the InChIKey of 2-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinoline?
The InChIKey is BPNPDDHTCYIYHJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-17-8-4-7-15-24(17)27(25,26)19-10-11-20-18(16-19)9-12-21(22-20)23-13-5-2-3-6-14-23/h9-12,16-17H,2-8,13-15H2,1H3/t17-/m0/s1.
What are the key properties of 2-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinoline?
2-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinoline has a molecular weight of 387.55 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinoline is sourced from PubChem (CID 92864402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).