1-chloro-3-(4-methylsulfonylpiperazin-1-yl)isoquinoline

C14H16ClN3O2S — CID 30756626

IUPAC1-chloro-3-(4-methylsulfonylpiperazin-1-yl)isoquinoline
SMILESCS(=O)(=O)N1CCN(c2cc3ccccc3c(Cl)n2)CC1
InChIInChI=1S/C14H16ClN3O2S/c1-21(19,20)18-8-6-17(7-9-18)13-10-11-4-2-3-5-12(11)14(15)16-13/h2-5,10H,6-9H2,1H3
InChIKeyVMXKCTDPOBWUSA-UHFFFAOYSA-N
MW325.82 g/mol
LogP1.97
Rot. Bonds2

About 1-chloro-3-(4-methylsulfonylpiperazin-1-yl)isoquinoline

1-chloro-3-(4-methylsulfonylpiperazin-1-yl)isoquinoline (PubChem CID 30756626) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 1-chloro-3-(4-methylsulfonylpiperazin-1-yl)isoquinoline.

Molecular Properties

Compound Name1-chloro-3-(4-methylsulfonylpiperazin-1-yl)isoquinoline
PubChem CID30756626
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name1-chloro-3-(4-methylsulfonylpiperazin-1-yl)isoquinoline
SMILESCS(=O)(=O)N1CCN(c2cc3ccccc3c(Cl)n2)CC1
InChIInChI=1S/C14H16ClN3O2S/c1-21(19,20)18-8-6-17(7-9-18)13-10-11-4-2-3-5-12(11)14(15)16-13/h2-5,10H,6-9H2,1H3
InChIKeyVMXKCTDPOBWUSA-UHFFFAOYSA-N
XLogP1.97
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-chloro-3-(4-methylsulfonylpiperazin-1-yl)isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-methylsulfonylpiperazin-1-yl)isoquinoline?
The IUPAC name of 1-chloro-3-(4-methylsulfonylpiperazin-1-yl)isoquinoline (CID 30756626) is 1-chloro-3-(4-methylsulfonylpiperazin-1-yl)isoquinoline.
What is the SMILES notation for 1-chloro-3-(4-methylsulfonylpiperazin-1-yl)isoquinoline?
The canonical SMILES for 1-chloro-3-(4-methylsulfonylpiperazin-1-yl)isoquinoline is CS(=O)(=O)N1CCN(c2cc3ccccc3c(Cl)n2)CC1.
What is the InChIKey of 1-chloro-3-(4-methylsulfonylpiperazin-1-yl)isoquinoline?
The InChIKey is VMXKCTDPOBWUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-21(19,20)18-8-6-17(7-9-18)13-10-11-4-2-3-5-12(11)14(15)16-13/h2-5,10H,6-9H2,1H3.
What are the key properties of 1-chloro-3-(4-methylsulfonylpiperazin-1-yl)isoquinoline?
1-chloro-3-(4-methylsulfonylpiperazin-1-yl)isoquinoline has a molecular weight of 325.82 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-methylsulfonylpiperazin-1-yl)isoquinoline is sourced from PubChem (CID 30756626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).