N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-piperazin-1-ylpyridine-3-sulfonamide

C24H22ClN5O2S — CID 70933734

IUPACN-(4-chloro-3-isoquinolin-1-ylphenyl)-6-piperazin-1-ylpyridine-3-sulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C24H22ClN5O2S/c25-22-7-5-18(15-21(22)24-20-4-2-1-3-17(20)9-10-27-24)29-33(31,32)19-6-8-23(28-16-19)30-13-11-26-12-14-30/h1-10,15-16,26,29H,11-14H2
InChIKeyRWLGMVUJRXHOPR-UHFFFAOYSA-N
MW479.99 g/mol
LogP4.16
Rot. Bonds5

About N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-piperazin-1-ylpyridine-3-sulfonamide

N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-piperazin-1-ylpyridine-3-sulfonamide (PubChem CID 70933734) has the molecular formula C24H22ClN5O2S and a molecular weight of 479.99 g/mol. Its IUPAC name is N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-piperazin-1-ylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-6-piperazin-1-ylpyridine-3-sulfonamide
PubChem CID70933734
Molecular FormulaC24H22ClN5O2S
Molecular Weight479.99 g/mol
Exact Mass479.12
IUPAC NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-6-piperazin-1-ylpyridine-3-sulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C24H22ClN5O2S/c25-22-7-5-18(15-21(22)24-20-4-2-1-3-17(20)9-10-27-24)29-33(31,32)19-6-8-23(28-16-19)30-13-11-26-12-14-30/h1-10,15-16,26,29H,11-14H2
InChIKeyRWLGMVUJRXHOPR-UHFFFAOYSA-N
XLogP4.16
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-piperazin-1-ylpyridine-3-sulfonamide?
The IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-piperazin-1-ylpyridine-3-sulfonamide (CID 70933734) is N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-piperazin-1-ylpyridine-3-sulfonamide.
What is the SMILES notation for N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-piperazin-1-ylpyridine-3-sulfonamide?
The canonical SMILES for N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-piperazin-1-ylpyridine-3-sulfonamide is O=S(=O)(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCNCC2)nc1.
What is the InChIKey of N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-piperazin-1-ylpyridine-3-sulfonamide?
The InChIKey is RWLGMVUJRXHOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2S/c25-22-7-5-18(15-21(22)24-20-4-2-1-3-17(20)9-10-27-24)29-33(31,32)19-6-8-23(28-16-19)30-13-11-26-12-14-30/h1-10,15-16,26,29H,11-14H2.
What are the key properties of N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-piperazin-1-ylpyridine-3-sulfonamide?
N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-piperazin-1-ylpyridine-3-sulfonamide has a molecular weight of 479.99 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-piperazin-1-ylpyridine-3-sulfonamide is sourced from PubChem (CID 70933734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).