3,4-dichloro-N-[3-[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]benzenesulfonamide

C22H20Cl3N5O2S — CID 70877184

IUPAC3,4-dichloro-N-[3-[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]benzenesulfonamide
SMILESCc1cnn2c(NCCCNS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C22H20Cl3N5O2S/c1-14-13-27-30-21(12-20(29-22(14)30)16-5-2-3-6-17(16)23)26-9-4-10-28-33(31,32)15-7-8-18(24)19(25)11-15/h2-3,5-8,11-13,26,28H,4,9-10H2,1H3
InChIKeyUVRWLSIVWDCZQF-UHFFFAOYSA-N
MW524.86 g/mol
LogP5.45
Rot. Bonds8

About 3,4-dichloro-N-[3-[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]benzenesulfonamide

3,4-dichloro-N-[3-[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]benzenesulfonamide (PubChem CID 70877184) has the molecular formula C22H20Cl3N5O2S and a molecular weight of 524.86 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[3-[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]benzenesulfonamide
PubChem CID70877184
Molecular FormulaC22H20Cl3N5O2S
Molecular Weight524.86 g/mol
Exact Mass523.04
IUPAC Name3,4-dichloro-N-[3-[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]benzenesulfonamide
SMILESCc1cnn2c(NCCCNS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C22H20Cl3N5O2S/c1-14-13-27-30-21(12-20(29-22(14)30)16-5-2-3-6-17(16)23)26-9-4-10-28-33(31,32)15-7-8-18(24)19(25)11-15/h2-3,5-8,11-13,26,28H,4,9-10H2,1H3
InChIKeyUVRWLSIVWDCZQF-UHFFFAOYSA-N
XLogP5.45
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.86
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-dichloro-N-[3-[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[3-[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]benzenesulfonamide (CID 70877184) is 3,4-dichloro-N-[3-[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[3-[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[3-[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]benzenesulfonamide is Cc1cnn2c(NCCCNS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of 3,4-dichloro-N-[3-[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]benzenesulfonamide?
The InChIKey is UVRWLSIVWDCZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N5O2S/c1-14-13-27-30-21(12-20(29-22(14)30)16-5-2-3-6-17(16)23)26-9-4-10-28-33(31,32)15-7-8-18(24)19(25)11-15/h2-3,5-8,11-13,26,28H,4,9-10H2,1H3.
What are the key properties of 3,4-dichloro-N-[3-[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]benzenesulfonamide?
3,4-dichloro-N-[3-[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]benzenesulfonamide has a molecular weight of 524.86 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[3-[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 70877184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).