N-[4-[3-(3-hydroxy-4-methoxyphenyl)-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide

C28H24N4O5S — CID 71079274

IUPACN-[4-[3-(3-hydroxy-4-methoxyphenyl)-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCOc1ccc(C2CC(c3ccc(NS(=O)(=O)c4ccccc4)cc3)=NN2C(=O)c2ccncc2)cc1O
InChIInChI=1S/C28H24N4O5S/c1-37-27-12-9-21(17-26(27)33)25-18-24(30-32(25)28(34)20-13-15-29-16-14-20)19-7-10-22(11-8-19)31-38(35,36)23-5-3-2-4-6-23/h2-17,25,31,33H,18H2,1H3
InChIKeyLRNQOEHNLXOYIC-UHFFFAOYSA-N
MW528.59 g/mol
LogP4.59
Rot. Bonds7

About N-[4-[3-(3-hydroxy-4-methoxyphenyl)-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide

N-[4-[3-(3-hydroxy-4-methoxyphenyl)-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 71079274) has the molecular formula C28H24N4O5S and a molecular weight of 528.59 g/mol. Its IUPAC name is N-[4-[3-(3-hydroxy-4-methoxyphenyl)-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(3-hydroxy-4-methoxyphenyl)-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
PubChem CID71079274
Molecular FormulaC28H24N4O5S
Molecular Weight528.59 g/mol
Exact Mass528.15
IUPAC NameN-[4-[3-(3-hydroxy-4-methoxyphenyl)-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCOc1ccc(C2CC(c3ccc(NS(=O)(=O)c4ccccc4)cc3)=NN2C(=O)c2ccncc2)cc1O
InChIInChI=1S/C28H24N4O5S/c1-37-27-12-9-21(17-26(27)33)25-18-24(30-32(25)28(34)20-13-15-29-16-14-20)19-7-10-22(11-8-19)31-38(35,36)23-5-3-2-4-6-23/h2-17,25,31,33H,18H2,1H3
InChIKeyLRNQOEHNLXOYIC-UHFFFAOYSA-N
XLogP4.59
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3-hydroxy-4-methoxyphenyl)-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[3-(3-hydroxy-4-methoxyphenyl)-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide (CID 71079274) is N-[4-[3-(3-hydroxy-4-methoxyphenyl)-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[3-(3-hydroxy-4-methoxyphenyl)-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[3-(3-hydroxy-4-methoxyphenyl)-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide is COc1ccc(C2CC(c3ccc(NS(=O)(=O)c4ccccc4)cc3)=NN2C(=O)c2ccncc2)cc1O.
What is the InChIKey of N-[4-[3-(3-hydroxy-4-methoxyphenyl)-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The InChIKey is LRNQOEHNLXOYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5S/c1-37-27-12-9-21(17-26(27)33)25-18-24(30-32(25)28(34)20-13-15-29-16-14-20)19-7-10-22(11-8-19)31-38(35,36)23-5-3-2-4-6-23/h2-17,25,31,33H,18H2,1H3.
What are the key properties of N-[4-[3-(3-hydroxy-4-methoxyphenyl)-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
N-[4-[3-(3-hydroxy-4-methoxyphenyl)-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 528.59 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3-hydroxy-4-methoxyphenyl)-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 71079274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).