3-(benzenesulfonyl)-6-chloro-N-(5-cyclobutyl-1H-pyrazol-3-yl)pyridin-2-amine

C18H17ClN4O2S — CID 118628356

IUPAC3-(benzenesulfonyl)-6-chloro-N-(5-cyclobutyl-1H-pyrazol-3-yl)pyridin-2-amine
SMILESO=S(=O)(c1ccccc1)c1ccc(Cl)nc1Nc1cc(C2CCC2)[nH]n1
InChIInChI=1S/C18H17ClN4O2S/c19-16-10-9-15(26(24,25)13-7-2-1-3-8-13)18(20-16)21-17-11-14(22-23-17)12-5-4-6-12/h1-3,7-12H,4-6H2,(H2,20,21,22,23)
InChIKeyISNQPENNKKCQRF-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.30
Rot. Bonds5

About 3-(benzenesulfonyl)-6-chloro-N-(5-cyclobutyl-1H-pyrazol-3-yl)pyridin-2-amine

3-(benzenesulfonyl)-6-chloro-N-(5-cyclobutyl-1H-pyrazol-3-yl)pyridin-2-amine (PubChem CID 118628356) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-6-chloro-N-(5-cyclobutyl-1H-pyrazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-6-chloro-N-(5-cyclobutyl-1H-pyrazol-3-yl)pyridin-2-amine
PubChem CID118628356
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name3-(benzenesulfonyl)-6-chloro-N-(5-cyclobutyl-1H-pyrazol-3-yl)pyridin-2-amine
SMILESO=S(=O)(c1ccccc1)c1ccc(Cl)nc1Nc1cc(C2CCC2)[nH]n1
InChIInChI=1S/C18H17ClN4O2S/c19-16-10-9-15(26(24,25)13-7-2-1-3-8-13)18(20-16)21-17-11-14(22-23-17)12-5-4-6-12/h1-3,7-12H,4-6H2,(H2,20,21,22,23)
InChIKeyISNQPENNKKCQRF-UHFFFAOYSA-N
XLogP4.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.30
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 3-(benzenesulfonyl)-6-chloro-N-(5-cyclobutyl-1H-pyrazol-3-yl)pyridin-2-amine?
The IUPAC name of 3-(benzenesulfonyl)-6-chloro-N-(5-cyclobutyl-1H-pyrazol-3-yl)pyridin-2-amine (CID 118628356) is 3-(benzenesulfonyl)-6-chloro-N-(5-cyclobutyl-1H-pyrazol-3-yl)pyridin-2-amine.
What is the SMILES notation for 3-(benzenesulfonyl)-6-chloro-N-(5-cyclobutyl-1H-pyrazol-3-yl)pyridin-2-amine?
The canonical SMILES for 3-(benzenesulfonyl)-6-chloro-N-(5-cyclobutyl-1H-pyrazol-3-yl)pyridin-2-amine is O=S(=O)(c1ccccc1)c1ccc(Cl)nc1Nc1cc(C2CCC2)[nH]n1.
What is the InChIKey of 3-(benzenesulfonyl)-6-chloro-N-(5-cyclobutyl-1H-pyrazol-3-yl)pyridin-2-amine?
The InChIKey is ISNQPENNKKCQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c19-16-10-9-15(26(24,25)13-7-2-1-3-8-13)18(20-16)21-17-11-14(22-23-17)12-5-4-6-12/h1-3,7-12H,4-6H2,(H2,20,21,22,23).
What are the key properties of 3-(benzenesulfonyl)-6-chloro-N-(5-cyclobutyl-1H-pyrazol-3-yl)pyridin-2-amine?
3-(benzenesulfonyl)-6-chloro-N-(5-cyclobutyl-1H-pyrazol-3-yl)pyridin-2-amine has a molecular weight of 388.88 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-6-chloro-N-(5-cyclobutyl-1H-pyrazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 118628356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).