4-tert-butyl-N-[1-(6-fluoroquinolin-4-yl)-2,3-dimethyl-3H-pyrazol-5-yl]benzenesulfonamide

C24H27FN4O2S — CID 163671754

IUPAC4-tert-butyl-N-[1-(6-fluoroquinolin-4-yl)-2,3-dimethyl-3H-pyrazol-5-yl]benzenesulfonamide
SMILESCC1C=C(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)N(c2ccnc3ccc(F)cc23)N1C
InChIInChI=1S/C24H27FN4O2S/c1-16-14-23(27-32(30,31)19-9-6-17(7-10-19)24(2,3)4)29(28(16)5)22-12-13-26-21-11-8-18(25)15-20(21)22/h6-16,27H,1-5H3
InChIKeyJDDYGSCWNWFXKG-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.55
Rot. Bonds4

About 4-tert-butyl-N-[1-(6-fluoroquinolin-4-yl)-2,3-dimethyl-3H-pyrazol-5-yl]benzenesulfonamide

4-tert-butyl-N-[1-(6-fluoroquinolin-4-yl)-2,3-dimethyl-3H-pyrazol-5-yl]benzenesulfonamide (PubChem CID 163671754) has the molecular formula C24H27FN4O2S and a molecular weight of 454.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-(6-fluoroquinolin-4-yl)-2,3-dimethyl-3H-pyrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-(6-fluoroquinolin-4-yl)-2,3-dimethyl-3H-pyrazol-5-yl]benzenesulfonamide
PubChem CID163671754
Molecular FormulaC24H27FN4O2S
Molecular Weight454.57 g/mol
Exact Mass454.18
IUPAC Name4-tert-butyl-N-[1-(6-fluoroquinolin-4-yl)-2,3-dimethyl-3H-pyrazol-5-yl]benzenesulfonamide
SMILESCC1C=C(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)N(c2ccnc3ccc(F)cc23)N1C
InChIInChI=1S/C24H27FN4O2S/c1-16-14-23(27-32(30,31)19-9-6-17(7-10-19)24(2,3)4)29(28(16)5)22-12-13-26-21-11-8-18(25)15-20(21)22/h6-16,27H,1-5H3
InChIKeyJDDYGSCWNWFXKG-UHFFFAOYSA-N
XLogP4.55
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.55
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-[1-(6-fluoroquinolin-4-yl)-2,3-dimethyl-3H-pyrazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[1-(6-fluoroquinolin-4-yl)-2,3-dimethyl-3H-pyrazol-5-yl]benzenesulfonamide (CID 163671754) is 4-tert-butyl-N-[1-(6-fluoroquinolin-4-yl)-2,3-dimethyl-3H-pyrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[1-(6-fluoroquinolin-4-yl)-2,3-dimethyl-3H-pyrazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[1-(6-fluoroquinolin-4-yl)-2,3-dimethyl-3H-pyrazol-5-yl]benzenesulfonamide is CC1C=C(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)N(c2ccnc3ccc(F)cc23)N1C.
What is the InChIKey of 4-tert-butyl-N-[1-(6-fluoroquinolin-4-yl)-2,3-dimethyl-3H-pyrazol-5-yl]benzenesulfonamide?
The InChIKey is JDDYGSCWNWFXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2S/c1-16-14-23(27-32(30,31)19-9-6-17(7-10-19)24(2,3)4)29(28(16)5)22-12-13-26-21-11-8-18(25)15-20(21)22/h6-16,27H,1-5H3.
What are the key properties of 4-tert-butyl-N-[1-(6-fluoroquinolin-4-yl)-2,3-dimethyl-3H-pyrazol-5-yl]benzenesulfonamide?
4-tert-butyl-N-[1-(6-fluoroquinolin-4-yl)-2,3-dimethyl-3H-pyrazol-5-yl]benzenesulfonamide has a molecular weight of 454.57 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-(6-fluoroquinolin-4-yl)-2,3-dimethyl-3H-pyrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 163671754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).