6-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline

C16H21N3O2S — CID 66727121

IUPAC6-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
SMILESCCC1CNCCCN1S(=O)(=O)c1ccc2cnccc2c1
InChIInChI=1S/C16H21N3O2S/c1-2-15-12-17-7-3-9-19(15)22(20,21)16-5-4-14-11-18-8-6-13(14)10-16/h4-6,8,10-11,15,17H,2-3,7,9,12H2,1H3
InChIKeyNHJCRLTZQNNTLF-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.00
Rot. Bonds3

About 6-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline

6-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline (PubChem CID 66727121) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 6-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline.

Molecular Properties

Compound Name6-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
PubChem CID66727121
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name6-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
SMILESCCC1CNCCCN1S(=O)(=O)c1ccc2cnccc2c1
InChIInChI=1S/C16H21N3O2S/c1-2-15-12-17-7-3-9-19(15)22(20,21)16-5-4-14-11-18-8-6-13(14)10-16/h4-6,8,10-11,15,17H,2-3,7,9,12H2,1H3
InChIKeyNHJCRLTZQNNTLF-UHFFFAOYSA-N
XLogP2.00
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
The IUPAC name of 6-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline (CID 66727121) is 6-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline.
What is the SMILES notation for 6-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
The canonical SMILES for 6-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline is CCC1CNCCCN1S(=O)(=O)c1ccc2cnccc2c1.
What is the InChIKey of 6-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
The InChIKey is NHJCRLTZQNNTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-2-15-12-17-7-3-9-19(15)22(20,21)16-5-4-14-11-18-8-6-13(14)10-16/h4-6,8,10-11,15,17H,2-3,7,9,12H2,1H3.
What are the key properties of 6-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
6-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline has a molecular weight of 319.43 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline is sourced from PubChem (CID 66727121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).