5-(1,4-diazepan-1-ylsulfonyl)isoquinoline

C14H17N3O2S — CID 3547

IUPAC5-(1,4-diazepan-1-ylsulfonyl)isoquinoline
SMILESO=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIInChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
InChIKeyNGOGFTYYXHNFQH-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.22
Rot. Bonds2

About 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline

5-(1,4-diazepan-1-ylsulfonyl)isoquinoline (PubChem CID 3547) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylsulfonyl)isoquinoline
PubChem CID3547
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name5-(1,4-diazepan-1-ylsulfonyl)isoquinoline
SMILESO=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIInChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
InChIKeyNGOGFTYYXHNFQH-UHFFFAOYSA-N
XLogP1.22
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-Isoquinolinylsulfonyl)-2-Methylpiperazine
CID 3542
N-(2-Aminoethyl)isoquinoline-5-sulfonamide
CID 3544
Fasudil Hydrochloride
CID 163751
protein kinase inhibitor H89
CID 449241
N-(2-(Methylamino)ethyl)-5-isoquinolinesulfonamide
CID 3540
Ripasudil
CID 9863672
H-1152
CID 448043
1-(5-Isoquinolinylsulfonyl)piperazine
CID 3545
N-(2-((Aminoiminomethyl)amino)ethyl)-5-isoquinolinesulfonamide
CID 3546
iso-H 7
CID 1352
5-Isoquinolinesulfonic acid
CID 241599
Ripasudil Hydrochloride
CID 11625386

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline?
The IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline (CID 3547) is 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline.
What is the SMILES notation for 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline?
The canonical SMILES for 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline is O=S(=O)(c1cccc2cnccc12)N1CCCNCC1.
What is the InChIKey of 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline?
The InChIKey is NGOGFTYYXHNFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2.
What are the key properties of 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline?
5-(1,4-diazepan-1-ylsulfonyl)isoquinoline has a molecular weight of 291.38 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline is sourced from PubChem (CID 3547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).