4-[2-[5-(5-chloro-1,3-dihydroisoindol-2-yl)-1-methylpyrazol-4-yl]ethynyl]benzenesulfonamide

C20H17ClN4O2S — CID 56642739

IUPAC4-[2-[5-(5-chloro-1,3-dihydroisoindol-2-yl)-1-methylpyrazol-4-yl]ethynyl]benzenesulfonamide
SMILESCn1ncc(C#Cc2ccc(S(N)(=O)=O)cc2)c1N1Cc2ccc(Cl)cc2C1
InChIInChI=1S/C20H17ClN4O2S/c1-24-20(25-12-16-6-7-18(21)10-17(16)13-25)15(11-23-24)5-2-14-3-8-19(9-4-14)28(22,26)27/h3-4,6-11H,12-13H2,1H3,(H2,22,26,27)
InChIKeyCAOKQZMINRCCBM-UHFFFAOYSA-N
MW412.90 g/mol
LogP2.64
Rot. Bonds2

About 4-[2-[5-(5-chloro-1,3-dihydroisoindol-2-yl)-1-methylpyrazol-4-yl]ethynyl]benzenesulfonamide

4-[2-[5-(5-chloro-1,3-dihydroisoindol-2-yl)-1-methylpyrazol-4-yl]ethynyl]benzenesulfonamide (PubChem CID 56642739) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is 4-[2-[5-(5-chloro-1,3-dihydroisoindol-2-yl)-1-methylpyrazol-4-yl]ethynyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[5-(5-chloro-1,3-dihydroisoindol-2-yl)-1-methylpyrazol-4-yl]ethynyl]benzenesulfonamide
PubChem CID56642739
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC Name4-[2-[5-(5-chloro-1,3-dihydroisoindol-2-yl)-1-methylpyrazol-4-yl]ethynyl]benzenesulfonamide
SMILESCn1ncc(C#Cc2ccc(S(N)(=O)=O)cc2)c1N1Cc2ccc(Cl)cc2C1
InChIInChI=1S/C20H17ClN4O2S/c1-24-20(25-12-16-6-7-18(21)10-17(16)13-25)15(11-23-24)5-2-14-3-8-19(9-4-14)28(22,26)27/h3-4,6-11H,12-13H2,1H3,(H2,22,26,27)
InChIKeyCAOKQZMINRCCBM-UHFFFAOYSA-N
XLogP2.64
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(5-chloro-1,3-dihydroisoindol-2-yl)-1-methylpyrazol-4-yl]ethynyl]benzenesulfonamide?
The IUPAC name of 4-[2-[5-(5-chloro-1,3-dihydroisoindol-2-yl)-1-methylpyrazol-4-yl]ethynyl]benzenesulfonamide (CID 56642739) is 4-[2-[5-(5-chloro-1,3-dihydroisoindol-2-yl)-1-methylpyrazol-4-yl]ethynyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[5-(5-chloro-1,3-dihydroisoindol-2-yl)-1-methylpyrazol-4-yl]ethynyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[5-(5-chloro-1,3-dihydroisoindol-2-yl)-1-methylpyrazol-4-yl]ethynyl]benzenesulfonamide is Cn1ncc(C#Cc2ccc(S(N)(=O)=O)cc2)c1N1Cc2ccc(Cl)cc2C1.
What is the InChIKey of 4-[2-[5-(5-chloro-1,3-dihydroisoindol-2-yl)-1-methylpyrazol-4-yl]ethynyl]benzenesulfonamide?
The InChIKey is CAOKQZMINRCCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-24-20(25-12-16-6-7-18(21)10-17(16)13-25)15(11-23-24)5-2-14-3-8-19(9-4-14)28(22,26)27/h3-4,6-11H,12-13H2,1H3,(H2,22,26,27).
What are the key properties of 4-[2-[5-(5-chloro-1,3-dihydroisoindol-2-yl)-1-methylpyrazol-4-yl]ethynyl]benzenesulfonamide?
4-[2-[5-(5-chloro-1,3-dihydroisoindol-2-yl)-1-methylpyrazol-4-yl]ethynyl]benzenesulfonamide has a molecular weight of 412.90 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(5-chloro-1,3-dihydroisoindol-2-yl)-1-methylpyrazol-4-yl]ethynyl]benzenesulfonamide is sourced from PubChem (CID 56642739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).