N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide

C20H21N3O3S2 — CID 1184792

IUPACN-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCc1ccc(Sc2c(C)nn(C(=O)CNS(=O)(=O)c3ccccc3)c2C)cc1
InChIInChI=1S/C20H21N3O3S2/c1-14-9-11-17(12-10-14)27-20-15(2)22-23(16(20)3)19(24)13-21-28(25,26)18-7-5-4-6-8-18/h4-12,21H,13H2,1-3H3
InChIKeyCUKHIGOTJZZNDP-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.58
Rot. Bonds6

About N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide

N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 1184792) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID1184792
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC NameN-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCc1ccc(Sc2c(C)nn(C(=O)CNS(=O)(=O)c3ccccc3)c2C)cc1
InChIInChI=1S/C20H21N3O3S2/c1-14-9-11-17(12-10-14)27-20-15(2)22-23(16(20)3)19(24)13-21-28(25,26)18-7-5-4-6-8-18/h4-12,21H,13H2,1-3H3
InChIKeyCUKHIGOTJZZNDP-UHFFFAOYSA-N
XLogP3.58
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide (CID 1184792) is N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide is Cc1ccc(Sc2c(C)nn(C(=O)CNS(=O)(=O)c3ccccc3)c2C)cc1.
What is the InChIKey of N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is CUKHIGOTJZZNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-14-9-11-17(12-10-14)27-20-15(2)22-23(16(20)3)19(24)13-21-28(25,26)18-7-5-4-6-8-18/h4-12,21H,13H2,1-3H3.
What are the key properties of N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide?
N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 415.54 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 1184792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).