4-tert-butyl-N-(3-cyclopropyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide

C25H26N4O2S — CID 86694531

IUPAC4-tert-butyl-N-(3-cyclopropyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(C3CC3)nn2-c2cccc3ncccc23)cc1
InChIInChI=1S/C25H26N4O2S/c1-25(2,3)18-11-13-19(14-12-18)32(30,31)28-24-16-22(17-9-10-17)27-29(24)23-8-4-7-21-20(23)6-5-15-26-21/h4-8,11-17,28H,9-10H2,1-3H3
InChIKeyVUCQIPLSOMCQPZ-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.40
Rot. Bonds5

About 4-tert-butyl-N-(3-cyclopropyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide

4-tert-butyl-N-(3-cyclopropyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide (PubChem CID 86694531) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-cyclopropyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(3-cyclopropyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide
PubChem CID86694531
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name4-tert-butyl-N-(3-cyclopropyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(C3CC3)nn2-c2cccc3ncccc23)cc1
InChIInChI=1S/C25H26N4O2S/c1-25(2,3)18-11-13-19(14-12-18)32(30,31)28-24-16-22(17-9-10-17)27-29(24)23-8-4-7-21-20(23)6-5-15-26-21/h4-8,11-17,28H,9-10H2,1-3H3
InChIKeyVUCQIPLSOMCQPZ-UHFFFAOYSA-N
XLogP5.40
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(3-cyclopropyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(3-cyclopropyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide (CID 86694531) is 4-tert-butyl-N-(3-cyclopropyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(3-cyclopropyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(3-cyclopropyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(C3CC3)nn2-c2cccc3ncccc23)cc1.
What is the InChIKey of 4-tert-butyl-N-(3-cyclopropyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide?
The InChIKey is VUCQIPLSOMCQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-25(2,3)18-11-13-19(14-12-18)32(30,31)28-24-16-22(17-9-10-17)27-29(24)23-8-4-7-21-20(23)6-5-15-26-21/h4-8,11-17,28H,9-10H2,1-3H3.
What are the key properties of 4-tert-butyl-N-(3-cyclopropyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide?
4-tert-butyl-N-(3-cyclopropyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide has a molecular weight of 446.58 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(3-cyclopropyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 86694531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).