1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone

C17H22N4O3S — CID 120704322

IUPAC1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C17H22N4O3S/c1-18-13-17(22)20-8-3-9-21(11-10-20)25(23,24)16-5-2-4-14-12-19-7-6-15(14)16/h2,4-7,12,18H,3,8-11,13H2,1H3
InChIKeyUOPLGRRQENHMFH-UHFFFAOYSA-N
MW362.45 g/mol
LogP0.68
Rot. Bonds4

About 1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone

1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone (PubChem CID 120704322) has the molecular formula C17H22N4O3S and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone
PubChem CID120704322
Molecular FormulaC17H22N4O3S
Molecular Weight362.45 g/mol
Exact Mass362.14
IUPAC Name1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C17H22N4O3S/c1-18-13-17(22)20-8-3-9-21(11-10-20)25(23,24)16-5-2-4-14-12-19-7-6-15(14)16/h2,4-7,12,18H,3,8-11,13H2,1H3
InChIKeyUOPLGRRQENHMFH-UHFFFAOYSA-N
XLogP0.68
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-fluoroisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone
CID 71032018
N-[2-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
CID 166412324
2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 167952786
5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 57333975
benzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate
CID 66554217
5-[(4-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 22393194
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone
CID 119748126
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone
CID 155925251
4-isoquinolin-5-ylsulfonylpiperazine-1-carboximidamide
CID 14416514
(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone
CID 138105925
5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
CID 63400965
[2-(4-bromophenyl)quinolin-4-yl]-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methanone
CID 167935259

Frequently Asked Questions

What is the IUPAC name of 1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone?
The IUPAC name of 1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone (CID 120704322) is 1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone is CNCC(=O)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of 1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone?
The InChIKey is UOPLGRRQENHMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-18-13-17(22)20-8-3-9-21(11-10-20)25(23,24)16-5-2-4-14-12-19-7-6-15(14)16/h2,4-7,12,18H,3,8-11,13H2,1H3.
What are the key properties of 1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone?
1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone has a molecular weight of 362.45 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone is sourced from PubChem (CID 120704322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).