N-[6-(4-benzyl-5-methyl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl]-3-chloro-4-fluorobenzenesulfonamide

C22H18ClFN4O3S — CID 59407030

IUPACN-[6-(4-benzyl-5-methyl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESCc1[nH]n(-c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cn2)c(=O)c1Cc1ccccc1
InChIInChI=1S/C22H18ClFN4O3S/c1-14-18(11-15-5-3-2-4-6-15)22(29)28(26-14)21-10-7-16(13-25-21)27-32(30,31)17-8-9-20(24)19(23)12-17/h2-10,12-13,26-27H,11H2,1H3
InChIKeyLUSFQFPFTKEFCB-UHFFFAOYSA-N
MW472.93 g/mol
LogP4.05
Rot. Bonds6

About N-[6-(4-benzyl-5-methyl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl]-3-chloro-4-fluorobenzenesulfonamide

N-[6-(4-benzyl-5-methyl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl]-3-chloro-4-fluorobenzenesulfonamide (PubChem CID 59407030) has the molecular formula C22H18ClFN4O3S and a molecular weight of 472.93 g/mol. Its IUPAC name is N-[6-(4-benzyl-5-methyl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl]-3-chloro-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(4-benzyl-5-methyl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl]-3-chloro-4-fluorobenzenesulfonamide
PubChem CID59407030
Molecular FormulaC22H18ClFN4O3S
Molecular Weight472.93 g/mol
Exact Mass472.08
IUPAC NameN-[6-(4-benzyl-5-methyl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESCc1[nH]n(-c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cn2)c(=O)c1Cc1ccccc1
InChIInChI=1S/C22H18ClFN4O3S/c1-14-18(11-15-5-3-2-4-6-15)22(29)28(26-14)21-10-7-16(13-25-21)27-32(30,31)17-8-9-20(24)19(23)12-17/h2-10,12-13,26-27H,11H2,1H3
InChIKeyLUSFQFPFTKEFCB-UHFFFAOYSA-N
XLogP4.05
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-benzyl-5-methyl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl]-3-chloro-4-fluorobenzenesulfonamide?
The IUPAC name of N-[6-(4-benzyl-5-methyl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl]-3-chloro-4-fluorobenzenesulfonamide (CID 59407030) is N-[6-(4-benzyl-5-methyl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl]-3-chloro-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[6-(4-benzyl-5-methyl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl]-3-chloro-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[6-(4-benzyl-5-methyl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl]-3-chloro-4-fluorobenzenesulfonamide is Cc1[nH]n(-c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cn2)c(=O)c1Cc1ccccc1.
What is the InChIKey of N-[6-(4-benzyl-5-methyl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl]-3-chloro-4-fluorobenzenesulfonamide?
The InChIKey is LUSFQFPFTKEFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3S/c1-14-18(11-15-5-3-2-4-6-15)22(29)28(26-14)21-10-7-16(13-25-21)27-32(30,31)17-8-9-20(24)19(23)12-17/h2-10,12-13,26-27H,11H2,1H3.
What are the key properties of N-[6-(4-benzyl-5-methyl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl]-3-chloro-4-fluorobenzenesulfonamide?
N-[6-(4-benzyl-5-methyl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl]-3-chloro-4-fluorobenzenesulfonamide has a molecular weight of 472.93 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-benzyl-5-methyl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl]-3-chloro-4-fluorobenzenesulfonamide is sourced from PubChem (CID 59407030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).