2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-N-(2-methylphenyl)sulfonylpyridine-3-carboxamide

C24H23ClN4O4S — CID 134393481

IUPAC2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-N-(2-methylphenyl)sulfonylpyridine-3-carboxamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC3C4(CC4)C34CC4)n2)nc1Cl
InChIInChI=1S/C24H23ClN4O4S/c1-15-4-2-3-5-17(15)34(31,32)28-22(30)16-6-7-19(26-21(16)25)29-13-8-20(27-29)33-14-18-23(9-10-23)24(18)11-12-24/h2-8,13,18H,9-12,14H2,1H3,(H,28,30)
InChIKeyNVQPMDKKUMPOAO-UHFFFAOYSA-N
MW498.99 g/mol
LogP3.92
Rot. Bonds7

About 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-N-(2-methylphenyl)sulfonylpyridine-3-carboxamide

2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-N-(2-methylphenyl)sulfonylpyridine-3-carboxamide (PubChem CID 134393481) has the molecular formula C24H23ClN4O4S and a molecular weight of 498.99 g/mol. Its IUPAC name is 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-N-(2-methylphenyl)sulfonylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-N-(2-methylphenyl)sulfonylpyridine-3-carboxamide
PubChem CID134393481
Molecular FormulaC24H23ClN4O4S
Molecular Weight498.99 g/mol
Exact Mass498.11
IUPAC Name2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-N-(2-methylphenyl)sulfonylpyridine-3-carboxamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC3C4(CC4)C34CC4)n2)nc1Cl
InChIInChI=1S/C24H23ClN4O4S/c1-15-4-2-3-5-17(15)34(31,32)28-22(30)16-6-7-19(26-21(16)25)29-13-8-20(27-29)33-14-18-23(9-10-23)24(18)11-12-24/h2-8,13,18H,9-12,14H2,1H3,(H,28,30)
InChIKeyNVQPMDKKUMPOAO-UHFFFAOYSA-N
XLogP3.92
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-N-(2-methylphenyl)sulfonylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-N-(2-methylphenyl)sulfonylpyridine-3-carboxamide (CID 134393481) is 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-N-(2-methylphenyl)sulfonylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-N-(2-methylphenyl)sulfonylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-N-(2-methylphenyl)sulfonylpyridine-3-carboxamide is Cc1ccccc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC3C4(CC4)C34CC4)n2)nc1Cl.
What is the InChIKey of 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-N-(2-methylphenyl)sulfonylpyridine-3-carboxamide?
The InChIKey is NVQPMDKKUMPOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4S/c1-15-4-2-3-5-17(15)34(31,32)28-22(30)16-6-7-19(26-21(16)25)29-13-8-20(27-29)33-14-18-23(9-10-23)24(18)11-12-24/h2-8,13,18H,9-12,14H2,1H3,(H,28,30).
What are the key properties of 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-N-(2-methylphenyl)sulfonylpyridine-3-carboxamide?
2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-N-(2-methylphenyl)sulfonylpyridine-3-carboxamide has a molecular weight of 498.99 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-N-(2-methylphenyl)sulfonylpyridine-3-carboxamide is sourced from PubChem (CID 134393481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).