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

C16H23Cl2N3O2S — CID 141334118

IUPACN-[(2S)-1-(but-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride
SMILESCC=CCNC[C@H](C)NS(=O)(=O)c1ccc2cnccc2c1.Cl.Cl
InChIInChI=1S/C16H21N3O2S.2ClH/c1-3-4-8-17-11-13(2)19-22(20,21)16-6-5-15-12-18-9-7-14(15)10-16;;/h3-7,9-10,12-13,17,19H,8,11H2,1-2H3;2*1H/t13-;;/m0../s1
InChIKeyHQJVUYSUXXPQOA-GXKRWWSZSA-N
MW392.35 g/mol
LogP2.91
Rot. Bonds7

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

N-[(2S)-1-(but-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride (PubChem CID 141334118) has the molecular formula C16H23Cl2N3O2S and a molecular weight of 392.35 g/mol. Its IUPAC name is N-[(2S)-1-(but-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-(but-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride
PubChem CID141334118
Molecular FormulaC16H23Cl2N3O2S
Molecular Weight392.35 g/mol
Exact Mass391.09
IUPAC NameN-[(2S)-1-(but-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride
SMILESCC=CCNC[C@H](C)NS(=O)(=O)c1ccc2cnccc2c1.Cl.Cl
InChIInChI=1S/C16H21N3O2S.2ClH/c1-3-4-8-17-11-13(2)19-22(20,21)16-6-5-15-12-18-9-7-14(15)10-16;;/h3-7,9-10,12-13,17,19H,8,11H2,1-2H3;2*1H/t13-;;/m0../s1
InChIKeyHQJVUYSUXXPQOA-GXKRWWSZSA-N
XLogP2.91
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 52.91
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-[(2S)-1-(but-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride?
The IUPAC name of N-[(2S)-1-(but-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride (CID 141334118) is N-[(2S)-1-(but-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride.
What is the SMILES notation for N-[(2S)-1-(but-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride?
The canonical SMILES for N-[(2S)-1-(but-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride is CC=CCNC[C@H](C)NS(=O)(=O)c1ccc2cnccc2c1.Cl.Cl.
What is the InChIKey of N-[(2S)-1-(but-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride?
The InChIKey is HQJVUYSUXXPQOA-GXKRWWSZSA-N. The full InChI is InChI=1S/C16H21N3O2S.2ClH/c1-3-4-8-17-11-13(2)19-22(20,21)16-6-5-15-12-18-9-7-14(15)10-16;;/h3-7,9-10,12-13,17,19H,8,11H2,1-2H3;2*1H/t13-;;/m0../s1.
What are the key properties of N-[(2S)-1-(but-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride?
N-[(2S)-1-(but-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride has a molecular weight of 392.35 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(but-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride is sourced from PubChem (CID 141334118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).