5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline

C14H17N3O3S — CID 57333975

IUPAC5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline
SMILESO=S(=O)(c1cccc2cnccc12)N1CCCN(O)CC1
InChIInChI=1S/C14H17N3O3S/c18-16-7-2-8-17(10-9-16)21(19,20)14-4-1-3-12-11-15-6-5-13(12)14/h1,3-6,11,18H,2,7-10H2
InChIKeyNBHSGLNVSCYWBA-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.32
Rot. Bonds2

About 5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline

5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline (PubChem CID 57333975) has the molecular formula C14H17N3O3S and a molecular weight of 307.37 g/mol. Its IUPAC name is 5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline.

Molecular Properties

Compound Name5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline
PubChem CID57333975
Molecular FormulaC14H17N3O3S
Molecular Weight307.37 g/mol
Exact Mass307.10
IUPAC Name5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline
SMILESO=S(=O)(c1cccc2cnccc12)N1CCCN(O)CC1
InChIInChI=1S/C14H17N3O3S/c18-16-7-2-8-17(10-9-16)21(19,20)14-4-1-3-12-11-15-6-5-13(12)14/h1,3-6,11,18H,2,7-10H2
InChIKeyNBHSGLNVSCYWBA-UHFFFAOYSA-N
XLogP1.32
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 22393194
1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone
CID 120704322
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline
CID 23904900
2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 167952786
4-isoquinolin-5-ylsulfonylpiperazine-1-carboximidamide
CID 14416514
5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
CID 63400965
benzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate
CID 66554217
5-(3-bromopiperidin-1-yl)sulfonylisoquinoline
CID 80676002
1-isoquinolin-5-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119971621
1-isoquinolin-5-ylsulfonyl-N-methoxy-N-methylpiperidin-4-amine
CID 154782948
N-[2-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
CID 166412324
5-(3-propylpiperidin-1-yl)sulfonylisoquinoline
CID 126780577

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
The IUPAC name of 5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline (CID 57333975) is 5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline.
What is the SMILES notation for 5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
The canonical SMILES for 5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline is O=S(=O)(c1cccc2cnccc12)N1CCCN(O)CC1.
What is the InChIKey of 5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
The InChIKey is NBHSGLNVSCYWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c18-16-7-2-8-17(10-9-16)21(19,20)14-4-1-3-12-11-15-6-5-13(12)14/h1,3-6,11,18H,2,7-10H2.
What are the key properties of 5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline has a molecular weight of 307.37 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline is sourced from PubChem (CID 57333975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).