4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(azocan-1-yl)butan-1-one

C20H34N2O3S — CID 66794316

IUPAC4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(azocan-1-yl)butan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCCC2CCCC=C21)N1CCCCCCC1
InChIInChI=1S/C20H34N2O3S/c23-20(21-14-6-2-1-3-7-15-21)13-9-17-26(24,25)22-16-8-11-18-10-4-5-12-19(18)22/h12,18H,1-11,13-17H2
InChIKeyDVTJRYRPQSYIHL-UHFFFAOYSA-N
MW382.57 g/mol
LogP3.67
Rot. Bonds5

About 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(azocan-1-yl)butan-1-one

4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(azocan-1-yl)butan-1-one (PubChem CID 66794316) has the molecular formula C20H34N2O3S and a molecular weight of 382.57 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(azocan-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(azocan-1-yl)butan-1-one
PubChem CID66794316
Molecular FormulaC20H34N2O3S
Molecular Weight382.57 g/mol
Exact Mass382.23
IUPAC Name4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(azocan-1-yl)butan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCCC2CCCC=C21)N1CCCCCCC1
InChIInChI=1S/C20H34N2O3S/c23-20(21-14-6-2-1-3-7-15-21)13-9-17-26(24,25)22-16-8-11-18-10-4-5-12-19(18)22/h12,18H,1-11,13-17H2
InChIKeyDVTJRYRPQSYIHL-UHFFFAOYSA-N
XLogP3.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(azocan-1-yl)butan-1-one?
The IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(azocan-1-yl)butan-1-one (CID 66794316) is 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(azocan-1-yl)butan-1-one.
What is the SMILES notation for 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(azocan-1-yl)butan-1-one?
The canonical SMILES for 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(azocan-1-yl)butan-1-one is O=C(CCCS(=O)(=O)N1CCCC2CCCC=C21)N1CCCCCCC1.
What is the InChIKey of 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(azocan-1-yl)butan-1-one?
The InChIKey is DVTJRYRPQSYIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O3S/c23-20(21-14-6-2-1-3-7-15-21)13-9-17-26(24,25)22-16-8-11-18-10-4-5-12-19(18)22/h12,18H,1-11,13-17H2.
What are the key properties of 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(azocan-1-yl)butan-1-one?
4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(azocan-1-yl)butan-1-one has a molecular weight of 382.57 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(azocan-1-yl)butan-1-one is sourced from PubChem (CID 66794316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).