3-chloro-N-[3-(ethylsulfonylamino)propyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide

C12H18ClN5O4S2 — CID 71913423

IUPAC3-chloro-N-[3-(ethylsulfonylamino)propyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide
SMILESCCS(=O)(=O)NCCCNS(=O)(=O)c1cnc2c(Cl)c(C)nn2c1
InChIInChI=1S/C12H18ClN5O4S2/c1-3-23(19,20)15-5-4-6-16-24(21,22)10-7-14-12-11(13)9(2)17-18(12)8-10/h7-8,15-16H,3-6H2,1-2H3
InChIKeyGBDMBLRAMCSGTK-UHFFFAOYSA-N
MW395.89 g/mol
LogP0.30
Rot. Bonds8

About 3-chloro-N-[3-(ethylsulfonylamino)propyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide

3-chloro-N-[3-(ethylsulfonylamino)propyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide (PubChem CID 71913423) has the molecular formula C12H18ClN5O4S2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 3-chloro-N-[3-(ethylsulfonylamino)propyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-(ethylsulfonylamino)propyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide
PubChem CID71913423
Molecular FormulaC12H18ClN5O4S2
Molecular Weight395.89 g/mol
Exact Mass395.05
IUPAC Name3-chloro-N-[3-(ethylsulfonylamino)propyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide
SMILESCCS(=O)(=O)NCCCNS(=O)(=O)c1cnc2c(Cl)c(C)nn2c1
InChIInChI=1S/C12H18ClN5O4S2/c1-3-23(19,20)15-5-4-6-16-24(21,22)10-7-14-12-11(13)9(2)17-18(12)8-10/h7-8,15-16H,3-6H2,1-2H3
InChIKeyGBDMBLRAMCSGTK-UHFFFAOYSA-N
XLogP0.30
TPSA122.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(ethylsulfonylamino)propyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide?
The IUPAC name of 3-chloro-N-[3-(ethylsulfonylamino)propyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide (CID 71913423) is 3-chloro-N-[3-(ethylsulfonylamino)propyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide.
What is the SMILES notation for 3-chloro-N-[3-(ethylsulfonylamino)propyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide?
The canonical SMILES for 3-chloro-N-[3-(ethylsulfonylamino)propyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide is CCS(=O)(=O)NCCCNS(=O)(=O)c1cnc2c(Cl)c(C)nn2c1.
What is the InChIKey of 3-chloro-N-[3-(ethylsulfonylamino)propyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide?
The InChIKey is GBDMBLRAMCSGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5O4S2/c1-3-23(19,20)15-5-4-6-16-24(21,22)10-7-14-12-11(13)9(2)17-18(12)8-10/h7-8,15-16H,3-6H2,1-2H3.
What are the key properties of 3-chloro-N-[3-(ethylsulfonylamino)propyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide?
3-chloro-N-[3-(ethylsulfonylamino)propyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide has a molecular weight of 395.89 g/mol, XLogP of 0.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(ethylsulfonylamino)propyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide is sourced from PubChem (CID 71913423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).