N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide

C21H21FN4O3S — CID 16748264

IUPACN-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide
SMILESO=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H21FN4O3S/c22-18-5-1-2-6-19(18)25-10-12-26(13-11-25)21(27)15-24-30(28,29)20-7-3-4-16-14-23-9-8-17(16)20/h1-9,14,24H,10-13,15H2
InChIKeyLCBSTKBLCNOBLH-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.00
Rot. Bonds5

About N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide

N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide (PubChem CID 16748264) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide
PubChem CID16748264
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC NameN-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide
SMILESO=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H21FN4O3S/c22-18-5-1-2-6-19(18)25-10-12-26(13-11-25)21(27)15-24-30(28,29)20-7-3-4-16-14-23-9-8-17(16)20/h1-9,14,24H,10-13,15H2
InChIKeyLCBSTKBLCNOBLH-UHFFFAOYSA-N
XLogP2.00
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide (CID 16748264) is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide is O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide?
The InChIKey is LCBSTKBLCNOBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c22-18-5-1-2-6-19(18)25-10-12-26(13-11-25)21(27)15-24-30(28,29)20-7-3-4-16-14-23-9-8-17(16)20/h1-9,14,24H,10-13,15H2.
What are the key properties of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide?
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide has a molecular weight of 428.49 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 16748264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).