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

C20H20ClN3O3S2 — CID 1191531

IUPAC4-chloro-N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCc1ccc(Sc2c(C)nn(C(=O)CNS(=O)(=O)c3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C20H20ClN3O3S2/c1-13-4-8-17(9-5-13)28-20-14(2)23-24(15(20)3)19(25)12-22-29(26,27)18-10-6-16(21)7-11-18/h4-11,22H,12H2,1-3H3
InChIKeyGVIBGHAXQBFBQN-UHFFFAOYSA-N
MW449.99 g/mol
LogP4.23
Rot. Bonds6

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

4-chloro-N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 1191531) has the molecular formula C20H20ClN3O3S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is 4-chloro-N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID1191531
Molecular FormulaC20H20ClN3O3S2
Molecular Weight449.99 g/mol
Exact Mass449.06
IUPAC Name4-chloro-N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCc1ccc(Sc2c(C)nn(C(=O)CNS(=O)(=O)c3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C20H20ClN3O3S2/c1-13-4-8-17(9-5-13)28-20-14(2)23-24(15(20)3)19(25)12-22-29(26,27)18-10-6-16(21)7-11-18/h4-11,22H,12H2,1-3H3
InChIKeyGVIBGHAXQBFBQN-UHFFFAOYSA-N
XLogP4.23
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide (CID 1191531) is 4-chloro-N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide is Cc1ccc(Sc2c(C)nn(C(=O)CNS(=O)(=O)c3ccc(Cl)cc3)c2C)cc1.
What is the InChIKey of 4-chloro-N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is GVIBGHAXQBFBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S2/c1-13-4-8-17(9-5-13)28-20-14(2)23-24(15(20)3)19(25)12-22-29(26,27)18-10-6-16(21)7-11-18/h4-11,22H,12H2,1-3H3.
What are the key properties of 4-chloro-N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide?
4-chloro-N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 449.99 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 1191531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).