N-(2-aminoethyl)isoquinoline-5-sulfonamide

C11H13N3O2S — CID 3544

IUPACN-(2-aminoethyl)isoquinoline-5-sulfonamide
SMILESNCCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2
InChIKeyDCVZSHVZGVWQKV-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.47
Rot. Bonds4

About N-(2-aminoethyl)isoquinoline-5-sulfonamide

N-(2-aminoethyl)isoquinoline-5-sulfonamide (PubChem CID 3544) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is N-(2-aminoethyl)isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)isoquinoline-5-sulfonamide
PubChem CID3544
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC NameN-(2-aminoethyl)isoquinoline-5-sulfonamide
SMILESNCCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2
InChIKeyDCVZSHVZGVWQKV-UHFFFAOYSA-N
XLogP0.47
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-Isoquinolinylsulfonyl)-2-Methylpiperazine
CID 3542
Fasudil
CID 3547
Fasudil Hydrochloride
CID 163751
protein kinase inhibitor H89
CID 449241
N-(2-(Methylamino)ethyl)-5-isoquinolinesulfonamide
CID 3540
Ripasudil
CID 9863672
N-(2-Aminoethyl)-5-chloro-8-isoquinolinesulfonamide
CID 129236
H-1152
CID 448043
1-(5-Isoquinolinylsulfonyl)piperazine
CID 3545
N-(2-((Aminoiminomethyl)amino)ethyl)-5-isoquinolinesulfonamide
CID 3546
iso-H 7
CID 1352
8-Quinolinesulfonamide
CID 94464

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)isoquinoline-5-sulfonamide?
The IUPAC name of N-(2-aminoethyl)isoquinoline-5-sulfonamide (CID 3544) is N-(2-aminoethyl)isoquinoline-5-sulfonamide.
What is the SMILES notation for N-(2-aminoethyl)isoquinoline-5-sulfonamide?
The canonical SMILES for N-(2-aminoethyl)isoquinoline-5-sulfonamide is NCCNS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-(2-aminoethyl)isoquinoline-5-sulfonamide?
The InChIKey is DCVZSHVZGVWQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2.
What are the key properties of N-(2-aminoethyl)isoquinoline-5-sulfonamide?
N-(2-aminoethyl)isoquinoline-5-sulfonamide has a molecular weight of 251.31 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)isoquinoline-5-sulfonamide is sourced from PubChem (CID 3544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).