N-[1-(prop-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride

C15H21Cl2N3O2S — CID 76527234

IUPACN-[1-(prop-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride
SMILESC=CCNCC(C)NS(=O)(=O)c1ccc2cnccc2c1.Cl.Cl
InChIInChI=1S/C15H19N3O2S.2ClH/c1-3-7-16-10-12(2)18-21(19,20)15-5-4-14-11-17-8-6-13(14)9-15;;/h3-6,8-9,11-12,16,18H,1,7,10H2,2H3;2*1H
InChIKeyGMMUEFVKTOFEOQ-UHFFFAOYSA-N
MW378.33 g/mol
LogP2.52
Rot. Bonds7

About N-[1-(prop-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride

N-[1-(prop-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride (PubChem CID 76527234) has the molecular formula C15H21Cl2N3O2S and a molecular weight of 378.33 g/mol. Its IUPAC name is N-[1-(prop-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-(prop-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride
PubChem CID76527234
Molecular FormulaC15H21Cl2N3O2S
Molecular Weight378.33 g/mol
Exact Mass377.07
IUPAC NameN-[1-(prop-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride
SMILESC=CCNCC(C)NS(=O)(=O)c1ccc2cnccc2c1.Cl.Cl
InChIInChI=1S/C15H19N3O2S.2ClH/c1-3-7-16-10-12(2)18-21(19,20)15-5-4-14-11-17-8-6-13(14)9-15;;/h3-6,8-9,11-12,16,18H,1,7,10H2,2H3;2*1H
InChIKeyGMMUEFVKTOFEOQ-UHFFFAOYSA-N
XLogP2.52
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(prop-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride?
The IUPAC name of N-[1-(prop-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride (CID 76527234) is N-[1-(prop-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride.
What is the SMILES notation for N-[1-(prop-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride?
The canonical SMILES for N-[1-(prop-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride is C=CCNCC(C)NS(=O)(=O)c1ccc2cnccc2c1.Cl.Cl.
What is the InChIKey of N-[1-(prop-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride?
The InChIKey is GMMUEFVKTOFEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S.2ClH/c1-3-7-16-10-12(2)18-21(19,20)15-5-4-14-11-17-8-6-13(14)9-15;;/h3-6,8-9,11-12,16,18H,1,7,10H2,2H3;2*1H.
What are the key properties of N-[1-(prop-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride?
N-[1-(prop-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride has a molecular weight of 378.33 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(prop-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride is sourced from PubChem (CID 76527234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).