N-[2-(1,4-diazepan-1-yl)ethyl]isoquinoline-5-sulfonamide

C16H22N4O2S — CID 54071162

IUPACN-[2-(1,4-diazepan-1-yl)ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCN1CCCNCC1)c1cccc2cnccc12
InChIInChI=1S/C16H22N4O2S/c21-23(22,19-9-12-20-10-2-6-17-8-11-20)16-4-1-3-14-13-18-7-5-15(14)16/h1,3-5,7,13,17,19H,2,6,8-12H2
InChIKeyMGNXKFWQSIQQTO-UHFFFAOYSA-N
MW334.44 g/mol
LogP0.81
Rot. Bonds5

About N-[2-(1,4-diazepan-1-yl)ethyl]isoquinoline-5-sulfonamide

N-[2-(1,4-diazepan-1-yl)ethyl]isoquinoline-5-sulfonamide (PubChem CID 54071162) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is N-[2-(1,4-diazepan-1-yl)ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(1,4-diazepan-1-yl)ethyl]isoquinoline-5-sulfonamide
PubChem CID54071162
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC NameN-[2-(1,4-diazepan-1-yl)ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCN1CCCNCC1)c1cccc2cnccc12
InChIInChI=1S/C16H22N4O2S/c21-23(22,19-9-12-20-10-2-6-17-8-11-20)16-4-1-3-14-13-18-7-5-15(14)16/h1,3-5,7,13,17,19H,2,6,8-12H2
InChIKeyMGNXKFWQSIQQTO-UHFFFAOYSA-N
XLogP0.81
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
N-(pyrrolidin-2-ylmethyl)isoquinoline-5-sulfonamide
CID 11818625
5-(2-piperazin-1-ylethyl)isoquinoline
CID 117355834
1,4-diazepane;isoquinoline-5-sulfonyl chloride
CID 175135065
2-fluoro-3-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 120707517
N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide
CID 99816349
N-(pyrrolidin-3-ylmethyl)isoquinoline-5-sulfonamide;hydrochloride
CID 120720909
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
N-(3-cyanopropyl)isoquinoline-5-sulfonamide
CID 55102562
N-(1H-pyrazol-5-ylmethyl)isoquinoline-5-sulfonamide
CID 61285120
3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 120999791
8-chloro-N-(2-piperazin-1-ylethyl)quinoline-5-sulfonamide
CID 54156973

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-diazepan-1-yl)ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-(1,4-diazepan-1-yl)ethyl]isoquinoline-5-sulfonamide (CID 54071162) is N-[2-(1,4-diazepan-1-yl)ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-(1,4-diazepan-1-yl)ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-(1,4-diazepan-1-yl)ethyl]isoquinoline-5-sulfonamide is O=S(=O)(NCCN1CCCNCC1)c1cccc2cnccc12.
What is the InChIKey of N-[2-(1,4-diazepan-1-yl)ethyl]isoquinoline-5-sulfonamide?
The InChIKey is MGNXKFWQSIQQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c21-23(22,19-9-12-20-10-2-6-17-8-11-20)16-4-1-3-14-13-18-7-5-15(14)16/h1,3-5,7,13,17,19H,2,6,8-12H2.
What are the key properties of N-[2-(1,4-diazepan-1-yl)ethyl]isoquinoline-5-sulfonamide?
N-[2-(1,4-diazepan-1-yl)ethyl]isoquinoline-5-sulfonamide has a molecular weight of 334.44 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-diazepan-1-yl)ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 54071162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).