1-(4-chloro-2-methylphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

C20H15ClN4O2S — CID 86687629

IUPAC1-(4-chloro-2-methylphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCc1cc(Cl)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C20H15ClN4O2S/c1-13-10-15(21)2-4-17(13)20-18-5-3-16(11-14(18)6-9-23-20)28(26,27)25-19-7-8-22-12-24-19/h2-12H,1H3,(H,22,24,25)
InChIKeyKLZGMXHYXJZJMF-UHFFFAOYSA-N
MW410.89 g/mol
LogP4.45
Rot. Bonds4

About 1-(4-chloro-2-methylphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

1-(4-chloro-2-methylphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (PubChem CID 86687629) has the molecular formula C20H15ClN4O2S and a molecular weight of 410.89 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
PubChem CID86687629
Molecular FormulaC20H15ClN4O2S
Molecular Weight410.89 g/mol
Exact Mass410.06
IUPAC Name1-(4-chloro-2-methylphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCc1cc(Cl)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C20H15ClN4O2S/c1-13-10-15(21)2-4-17(13)20-18-5-3-16(11-14(18)6-9-23-20)28(26,27)25-19-7-8-22-12-24-19/h2-12H,1H3,(H,22,24,25)
InChIKeyKLZGMXHYXJZJMF-UHFFFAOYSA-N
XLogP4.45
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.89
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (CID 86687629) is 1-(4-chloro-2-methylphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is Cc1cc(Cl)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The InChIKey is KLZGMXHYXJZJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O2S/c1-13-10-15(21)2-4-17(13)20-18-5-3-16(11-14(18)6-9-23-20)28(26,27)25-19-7-8-22-12-24-19/h2-12H,1H3,(H,22,24,25).
What are the key properties of 1-(4-chloro-2-methylphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
1-(4-chloro-2-methylphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide has a molecular weight of 410.89 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 86687629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).