N-[2-[3-(2-chloro-6-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide

C24H21ClFN3O3S — CID 56726270

IUPACN-[2-[3-(2-chloro-6-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCCC(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)CC1c1c(F)cccc1Cl
InChIInChI=1S/C24H21ClFN3O3S/c1-2-23(30)29-22(24-18(25)12-8-13-19(24)26)15-21(27-29)17-11-6-7-14-20(17)28-33(31,32)16-9-4-3-5-10-16/h3-14,22,28H,2,15H2,1H3
InChIKeyZRYNQQUWTGIDEX-UHFFFAOYSA-N
MW485.97 g/mol
LogP5.37
Rot. Bonds6

About N-[2-[3-(2-chloro-6-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide

N-[2-[3-(2-chloro-6-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 56726270) has the molecular formula C24H21ClFN3O3S and a molecular weight of 485.97 g/mol. Its IUPAC name is N-[2-[3-(2-chloro-6-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(2-chloro-6-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
PubChem CID56726270
Molecular FormulaC24H21ClFN3O3S
Molecular Weight485.97 g/mol
Exact Mass485.10
IUPAC NameN-[2-[3-(2-chloro-6-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCCC(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)CC1c1c(F)cccc1Cl
InChIInChI=1S/C24H21ClFN3O3S/c1-2-23(30)29-22(24-18(25)12-8-13-19(24)26)15-21(27-29)17-11-6-7-14-20(17)28-33(31,32)16-9-4-3-5-10-16/h3-14,22,28H,2,15H2,1H3
InChIKeyZRYNQQUWTGIDEX-UHFFFAOYSA-N
XLogP5.37
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.97
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-chloro-6-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[2-[3-(2-chloro-6-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide (CID 56726270) is N-[2-[3-(2-chloro-6-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[3-(2-chloro-6-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-[3-(2-chloro-6-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide is CCC(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)CC1c1c(F)cccc1Cl.
What is the InChIKey of N-[2-[3-(2-chloro-6-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The InChIKey is ZRYNQQUWTGIDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O3S/c1-2-23(30)29-22(24-18(25)12-8-13-19(24)26)15-21(27-29)17-11-6-7-14-20(17)28-33(31,32)16-9-4-3-5-10-16/h3-14,22,28H,2,15H2,1H3.
What are the key properties of N-[2-[3-(2-chloro-6-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
N-[2-[3-(2-chloro-6-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 485.97 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-chloro-6-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 56726270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).