3-(4-chlorophenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide

C22H21ClN4O2S — CID 90620854

IUPAC3-(4-chlorophenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide
SMILESCc1cc2ncc(CCCNS(=O)(=O)c3cccc(-c4ccc(Cl)cc4)c3)cn2n1
InChIInChI=1S/C22H21ClN4O2S/c1-16-12-22-24-14-17(15-27(22)26-16)4-3-11-25-30(28,29)21-6-2-5-19(13-21)18-7-9-20(23)10-8-18/h2,5-10,12-15,25H,3-4,11H2,1H3
InChIKeyAYFFKCCHWWEUPG-UHFFFAOYSA-N
MW440.96 g/mol
LogP4.27
Rot. Bonds7

About 3-(4-chlorophenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide

3-(4-chlorophenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide (PubChem CID 90620854) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide
PubChem CID90620854
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC Name3-(4-chlorophenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide
SMILESCc1cc2ncc(CCCNS(=O)(=O)c3cccc(-c4ccc(Cl)cc4)c3)cn2n1
InChIInChI=1S/C22H21ClN4O2S/c1-16-12-22-24-14-17(15-27(22)26-16)4-3-11-25-30(28,29)21-6-2-5-19(13-21)18-7-9-20(23)10-8-18/h2,5-10,12-15,25H,3-4,11H2,1H3
InChIKeyAYFFKCCHWWEUPG-UHFFFAOYSA-N
XLogP4.27
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide (CID 90620854) is 3-(4-chlorophenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide is Cc1cc2ncc(CCCNS(=O)(=O)c3cccc(-c4ccc(Cl)cc4)c3)cn2n1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide?
The InChIKey is AYFFKCCHWWEUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c1-16-12-22-24-14-17(15-27(22)26-16)4-3-11-25-30(28,29)21-6-2-5-19(13-21)18-7-9-20(23)10-8-18/h2,5-10,12-15,25H,3-4,11H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide?
3-(4-chlorophenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide has a molecular weight of 440.96 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 90620854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).