2-[6-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinolin-1-yl]sulfanylethanamine

C17H24N4O2S2 — CID 66727020

IUPAC2-[6-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinolin-1-yl]sulfanylethanamine
SMILESCC1CCNCCN1S(=O)(=O)c1ccc2c(SCCN)nccc2c1
InChIInChI=1S/C17H24N4O2S2/c1-13-4-7-19-9-10-21(13)25(22,23)15-2-3-16-14(12-15)5-8-20-17(16)24-11-6-18/h2-3,5,8,12-13,19H,4,6-7,9-11,18H2,1H3
InChIKeyLARGJMRXZPGWOV-UHFFFAOYSA-N
MW380.54 g/mol
LogP1.66
Rot. Bonds5

About 2-[6-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinolin-1-yl]sulfanylethanamine

2-[6-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinolin-1-yl]sulfanylethanamine (PubChem CID 66727020) has the molecular formula C17H24N4O2S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 2-[6-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinolin-1-yl]sulfanylethanamine.

Molecular Properties

Compound Name2-[6-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinolin-1-yl]sulfanylethanamine
PubChem CID66727020
Molecular FormulaC17H24N4O2S2
Molecular Weight380.54 g/mol
Exact Mass380.13
IUPAC Name2-[6-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinolin-1-yl]sulfanylethanamine
SMILESCC1CCNCCN1S(=O)(=O)c1ccc2c(SCCN)nccc2c1
InChIInChI=1S/C17H24N4O2S2/c1-13-4-7-19-9-10-21(13)25(22,23)15-2-3-16-14(12-15)5-8-20-17(16)24-11-6-18/h2-3,5,8,12-13,19H,4,6-7,9-11,18H2,1H3
InChIKeyLARGJMRXZPGWOV-UHFFFAOYSA-N
XLogP1.66
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinolin-1-yl]sulfanylethanamine?
The IUPAC name of 2-[6-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinolin-1-yl]sulfanylethanamine (CID 66727020) is 2-[6-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinolin-1-yl]sulfanylethanamine.
What is the SMILES notation for 2-[6-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinolin-1-yl]sulfanylethanamine?
The canonical SMILES for 2-[6-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinolin-1-yl]sulfanylethanamine is CC1CCNCCN1S(=O)(=O)c1ccc2c(SCCN)nccc2c1.
What is the InChIKey of 2-[6-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinolin-1-yl]sulfanylethanamine?
The InChIKey is LARGJMRXZPGWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S2/c1-13-4-7-19-9-10-21(13)25(22,23)15-2-3-16-14(12-15)5-8-20-17(16)24-11-6-18/h2-3,5,8,12-13,19H,4,6-7,9-11,18H2,1H3.
What are the key properties of 2-[6-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinolin-1-yl]sulfanylethanamine?
2-[6-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinolin-1-yl]sulfanylethanamine has a molecular weight of 380.54 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinolin-1-yl]sulfanylethanamine is sourced from PubChem (CID 66727020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).