4-(benzenesulfonyl)-N-(5-benzyl-1H-pyrazol-3-yl)-6-chloropyridin-2-amine

C21H17ClN4O2S — CID 118628283

IUPAC4-(benzenesulfonyl)-N-(5-benzyl-1H-pyrazol-3-yl)-6-chloropyridin-2-amine
SMILESO=S(=O)(c1ccccc1)c1cc(Cl)nc(Nc2cc(Cc3ccccc3)[nH]n2)c1
InChIInChI=1S/C21H17ClN4O2S/c22-19-13-18(29(27,28)17-9-5-2-6-10-17)14-20(23-19)24-21-12-16(25-26-21)11-15-7-3-1-4-8-15/h1-10,12-14H,11H2,(H2,23,24,25,26)
InChIKeyZQCZGICQWBWKFE-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.63
Rot. Bonds6

About 4-(benzenesulfonyl)-N-(5-benzyl-1H-pyrazol-3-yl)-6-chloropyridin-2-amine

4-(benzenesulfonyl)-N-(5-benzyl-1H-pyrazol-3-yl)-6-chloropyridin-2-amine (PubChem CID 118628283) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(5-benzyl-1H-pyrazol-3-yl)-6-chloropyridin-2-amine.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(5-benzyl-1H-pyrazol-3-yl)-6-chloropyridin-2-amine
PubChem CID118628283
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC Name4-(benzenesulfonyl)-N-(5-benzyl-1H-pyrazol-3-yl)-6-chloropyridin-2-amine
SMILESO=S(=O)(c1ccccc1)c1cc(Cl)nc(Nc2cc(Cc3ccccc3)[nH]n2)c1
InChIInChI=1S/C21H17ClN4O2S/c22-19-13-18(29(27,28)17-9-5-2-6-10-17)14-20(23-19)24-21-12-16(25-26-21)11-15-7-3-1-4-8-15/h1-10,12-14H,11H2,(H2,23,24,25,26)
InChIKeyZQCZGICQWBWKFE-UHFFFAOYSA-N
XLogP4.63
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(5-benzyl-1H-pyrazol-3-yl)-6-chloropyridin-2-amine?
The IUPAC name of 4-(benzenesulfonyl)-N-(5-benzyl-1H-pyrazol-3-yl)-6-chloropyridin-2-amine (CID 118628283) is 4-(benzenesulfonyl)-N-(5-benzyl-1H-pyrazol-3-yl)-6-chloropyridin-2-amine.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(5-benzyl-1H-pyrazol-3-yl)-6-chloropyridin-2-amine?
The canonical SMILES for 4-(benzenesulfonyl)-N-(5-benzyl-1H-pyrazol-3-yl)-6-chloropyridin-2-amine is O=S(=O)(c1ccccc1)c1cc(Cl)nc(Nc2cc(Cc3ccccc3)[nH]n2)c1.
What is the InChIKey of 4-(benzenesulfonyl)-N-(5-benzyl-1H-pyrazol-3-yl)-6-chloropyridin-2-amine?
The InChIKey is ZQCZGICQWBWKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c22-19-13-18(29(27,28)17-9-5-2-6-10-17)14-20(23-19)24-21-12-16(25-26-21)11-15-7-3-1-4-8-15/h1-10,12-14H,11H2,(H2,23,24,25,26).
What are the key properties of 4-(benzenesulfonyl)-N-(5-benzyl-1H-pyrazol-3-yl)-6-chloropyridin-2-amine?
4-(benzenesulfonyl)-N-(5-benzyl-1H-pyrazol-3-yl)-6-chloropyridin-2-amine has a molecular weight of 424.91 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(5-benzyl-1H-pyrazol-3-yl)-6-chloropyridin-2-amine is sourced from PubChem (CID 118628283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).