2,5-dichloro-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]thiophene-3-sulfonamide

C18H18Cl2N4O2S2 — CID 10117456

IUPAC2,5-dichloro-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]thiophene-3-sulfonamide
SMILESCN1CCN(c2nc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc3ccccc23)CC1
InChIInChI=1S/C18H18Cl2N4O2S2/c1-23-6-8-24(9-7-23)18-13-5-3-2-4-12(13)10-16(21-18)22-28(25,26)14-11-15(19)27-17(14)20/h2-5,10-11H,6-9H2,1H3,(H,21,22)
InChIKeyDFMHEZVHNZZOPL-UHFFFAOYSA-N
MW457.41 g/mol
LogP4.16
Rot. Bonds4

About 2,5-dichloro-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]thiophene-3-sulfonamide

2,5-dichloro-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]thiophene-3-sulfonamide (PubChem CID 10117456) has the molecular formula C18H18Cl2N4O2S2 and a molecular weight of 457.41 g/mol. Its IUPAC name is 2,5-dichloro-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]thiophene-3-sulfonamide
PubChem CID10117456
Molecular FormulaC18H18Cl2N4O2S2
Molecular Weight457.41 g/mol
Exact Mass456.02
IUPAC Name2,5-dichloro-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]thiophene-3-sulfonamide
SMILESCN1CCN(c2nc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc3ccccc23)CC1
InChIInChI=1S/C18H18Cl2N4O2S2/c1-23-6-8-24(9-7-23)18-13-5-3-2-4-12(13)10-16(21-18)22-28(25,26)14-11-15(19)27-17(14)20/h2-5,10-11H,6-9H2,1H3,(H,21,22)
InChIKeyDFMHEZVHNZZOPL-UHFFFAOYSA-N
XLogP4.16
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]thiophene-3-sulfonamide?
The IUPAC name of 2,5-dichloro-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]thiophene-3-sulfonamide (CID 10117456) is 2,5-dichloro-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]thiophene-3-sulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]thiophene-3-sulfonamide?
The canonical SMILES for 2,5-dichloro-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]thiophene-3-sulfonamide is CN1CCN(c2nc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc3ccccc23)CC1.
What is the InChIKey of 2,5-dichloro-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]thiophene-3-sulfonamide?
The InChIKey is DFMHEZVHNZZOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O2S2/c1-23-6-8-24(9-7-23)18-13-5-3-2-4-12(13)10-16(21-18)22-28(25,26)14-11-15(19)27-17(14)20/h2-5,10-11H,6-9H2,1H3,(H,21,22).
What are the key properties of 2,5-dichloro-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]thiophene-3-sulfonamide?
2,5-dichloro-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]thiophene-3-sulfonamide has a molecular weight of 457.41 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]thiophene-3-sulfonamide is sourced from PubChem (CID 10117456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).