5-chloro-1,3-dimethyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)pyrazole-4-sulfonamide

C13H13ClN4O3S — CID 86870290

IUPAC5-chloro-1,3-dimethyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)pyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C13H13ClN4O3S/c1-7-11(12(14)18(2)16-7)22(20,21)17-9-4-3-8-6-15-13(19)10(8)5-9/h3-5,17H,6H2,1-2H3,(H,15,19)
InChIKeyQULQEWYRRQRMQJ-UHFFFAOYSA-N
MW340.79 g/mol
LogP1.43
Rot. Bonds3

About 5-chloro-1,3-dimethyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)pyrazole-4-sulfonamide

5-chloro-1,3-dimethyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)pyrazole-4-sulfonamide (PubChem CID 86870290) has the molecular formula C13H13ClN4O3S and a molecular weight of 340.79 g/mol. Its IUPAC name is 5-chloro-1,3-dimethyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name5-chloro-1,3-dimethyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)pyrazole-4-sulfonamide
PubChem CID86870290
Molecular FormulaC13H13ClN4O3S
Molecular Weight340.79 g/mol
Exact Mass340.04
IUPAC Name5-chloro-1,3-dimethyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)pyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C13H13ClN4O3S/c1-7-11(12(14)18(2)16-7)22(20,21)17-9-4-3-8-6-15-13(19)10(8)5-9/h3-5,17H,6H2,1-2H3,(H,15,19)
InChIKeyQULQEWYRRQRMQJ-UHFFFAOYSA-N
XLogP1.43
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-dimethyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)pyrazole-4-sulfonamide?
The IUPAC name of 5-chloro-1,3-dimethyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)pyrazole-4-sulfonamide (CID 86870290) is 5-chloro-1,3-dimethyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)pyrazole-4-sulfonamide.
What is the SMILES notation for 5-chloro-1,3-dimethyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)pyrazole-4-sulfonamide?
The canonical SMILES for 5-chloro-1,3-dimethyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)pyrazole-4-sulfonamide is Cc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)NC2.
What is the InChIKey of 5-chloro-1,3-dimethyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)pyrazole-4-sulfonamide?
The InChIKey is QULQEWYRRQRMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3S/c1-7-11(12(14)18(2)16-7)22(20,21)17-9-4-3-8-6-15-13(19)10(8)5-9/h3-5,17H,6H2,1-2H3,(H,15,19).
What are the key properties of 5-chloro-1,3-dimethyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)pyrazole-4-sulfonamide?
5-chloro-1,3-dimethyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)pyrazole-4-sulfonamide has a molecular weight of 340.79 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-dimethyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)pyrazole-4-sulfonamide is sourced from PubChem (CID 86870290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).