N-[1-[3-(4-bromophenyl)prop-2-enylamino]propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride

C21H24BrCl2N3O2S — CID 142717137

IUPACN-[1-[3-(4-bromophenyl)prop-2-enylamino]propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride
SMILESCC(CNCC=Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc2cnccc2c1.Cl.Cl
InChIInChI=1S/C21H22BrN3O2S.2ClH/c1-16(14-23-11-2-3-17-4-7-20(22)8-5-17)25-28(26,27)21-9-6-19-15-24-12-10-18(19)13-21;;/h2-10,12-13,15-16,23,25H,11,14H2,1H3;2*1H
InChIKeyFOZLVZHPBXPMSB-UHFFFAOYSA-N
MW533.32 g/mol
LogP4.81
Rot. Bonds8

About N-[1-[3-(4-bromophenyl)prop-2-enylamino]propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride

N-[1-[3-(4-bromophenyl)prop-2-enylamino]propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride (PubChem CID 142717137) has the molecular formula C21H24BrCl2N3O2S and a molecular weight of 533.32 g/mol. Its IUPAC name is N-[1-[3-(4-bromophenyl)prop-2-enylamino]propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-[3-(4-bromophenyl)prop-2-enylamino]propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride
PubChem CID142717137
Molecular FormulaC21H24BrCl2N3O2S
Molecular Weight533.32 g/mol
Exact Mass531.01
IUPAC NameN-[1-[3-(4-bromophenyl)prop-2-enylamino]propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride
SMILESCC(CNCC=Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc2cnccc2c1.Cl.Cl
InChIInChI=1S/C21H22BrN3O2S.2ClH/c1-16(14-23-11-2-3-17-4-7-20(22)8-5-17)25-28(26,27)21-9-6-19-15-24-12-10-18(19)13-21;;/h2-10,12-13,15-16,23,25H,11,14H2,1H3;2*1H
InChIKeyFOZLVZHPBXPMSB-UHFFFAOYSA-N
XLogP4.81
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.32
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-bromophenyl)prop-2-enylamino]propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride?
The IUPAC name of N-[1-[3-(4-bromophenyl)prop-2-enylamino]propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride (CID 142717137) is N-[1-[3-(4-bromophenyl)prop-2-enylamino]propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride.
What is the SMILES notation for N-[1-[3-(4-bromophenyl)prop-2-enylamino]propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride?
The canonical SMILES for N-[1-[3-(4-bromophenyl)prop-2-enylamino]propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride is CC(CNCC=Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc2cnccc2c1.Cl.Cl.
What is the InChIKey of N-[1-[3-(4-bromophenyl)prop-2-enylamino]propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride?
The InChIKey is FOZLVZHPBXPMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2S.2ClH/c1-16(14-23-11-2-3-17-4-7-20(22)8-5-17)25-28(26,27)21-9-6-19-15-24-12-10-18(19)13-21;;/h2-10,12-13,15-16,23,25H,11,14H2,1H3;2*1H.
What are the key properties of N-[1-[3-(4-bromophenyl)prop-2-enylamino]propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride?
N-[1-[3-(4-bromophenyl)prop-2-enylamino]propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride has a molecular weight of 533.32 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-bromophenyl)prop-2-enylamino]propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride is sourced from PubChem (CID 142717137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).