N-[2-(4-naphthalen-1-ylpiperazin-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide

C25H24N4O3S — CID 16749372

IUPACN-[2-(4-naphthalen-1-ylpiperazin-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide
SMILESO=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C25H24N4O3S/c30-25(18-27-33(31,32)24-10-4-7-20-17-26-12-11-22(20)24)29-15-13-28(14-16-29)23-9-3-6-19-5-1-2-8-21(19)23/h1-12,17,27H,13-16,18H2
InChIKeyQZBNILKTCYTYGS-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.02
Rot. Bonds5

About N-[2-(4-naphthalen-1-ylpiperazin-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide

N-[2-(4-naphthalen-1-ylpiperazin-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide (PubChem CID 16749372) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[2-(4-naphthalen-1-ylpiperazin-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-naphthalen-1-ylpiperazin-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide
PubChem CID16749372
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC NameN-[2-(4-naphthalen-1-ylpiperazin-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide
SMILESO=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C25H24N4O3S/c30-25(18-27-33(31,32)24-10-4-7-20-17-26-12-11-22(20)24)29-15-13-28(14-16-29)23-9-3-6-19-5-1-2-8-21(19)23/h1-12,17,27H,13-16,18H2
InChIKeyQZBNILKTCYTYGS-UHFFFAOYSA-N
XLogP3.02
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-naphthalen-1-ylpiperazin-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-(4-naphthalen-1-ylpiperazin-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide (CID 16749372) is N-[2-(4-naphthalen-1-ylpiperazin-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-(4-naphthalen-1-ylpiperazin-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-(4-naphthalen-1-ylpiperazin-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide is O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2cccc3ccccc23)CC1.
What is the InChIKey of N-[2-(4-naphthalen-1-ylpiperazin-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide?
The InChIKey is QZBNILKTCYTYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c30-25(18-27-33(31,32)24-10-4-7-20-17-26-12-11-22(20)24)29-15-13-28(14-16-29)23-9-3-6-19-5-1-2-8-21(19)23/h1-12,17,27H,13-16,18H2.
What are the key properties of N-[2-(4-naphthalen-1-ylpiperazin-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide?
N-[2-(4-naphthalen-1-ylpiperazin-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide has a molecular weight of 460.56 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-naphthalen-1-ylpiperazin-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 16749372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).