2-[4-(4-chlorophenyl)-1-(cyanomethyl)-5-methylpyrazol-3-yl]benzenesulfonamide

C18H15ClN4O2S — CID 67645150

IUPAC2-[4-(4-chlorophenyl)-1-(cyanomethyl)-5-methylpyrazol-3-yl]benzenesulfonamide
SMILESCc1c(-c2ccc(Cl)cc2)c(-c2ccccc2S(N)(=O)=O)nn1CC#N
InChIInChI=1S/C18H15ClN4O2S/c1-12-17(13-6-8-14(19)9-7-13)18(22-23(12)11-10-20)15-4-2-3-5-16(15)26(21,24)25/h2-9H,11H2,1H3,(H2,21,24,25)
InChIKeyTWBFSSDABPKZIA-UHFFFAOYSA-N
MW386.86 g/mol
LogP3.35
Rot. Bonds4

About 2-[4-(4-chlorophenyl)-1-(cyanomethyl)-5-methylpyrazol-3-yl]benzenesulfonamide

2-[4-(4-chlorophenyl)-1-(cyanomethyl)-5-methylpyrazol-3-yl]benzenesulfonamide (PubChem CID 67645150) has the molecular formula C18H15ClN4O2S and a molecular weight of 386.86 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1-(cyanomethyl)-5-methylpyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1-(cyanomethyl)-5-methylpyrazol-3-yl]benzenesulfonamide
PubChem CID67645150
Molecular FormulaC18H15ClN4O2S
Molecular Weight386.86 g/mol
Exact Mass386.06
IUPAC Name2-[4-(4-chlorophenyl)-1-(cyanomethyl)-5-methylpyrazol-3-yl]benzenesulfonamide
SMILESCc1c(-c2ccc(Cl)cc2)c(-c2ccccc2S(N)(=O)=O)nn1CC#N
InChIInChI=1S/C18H15ClN4O2S/c1-12-17(13-6-8-14(19)9-7-13)18(22-23(12)11-10-20)15-4-2-3-5-16(15)26(21,24)25/h2-9H,11H2,1H3,(H2,21,24,25)
InChIKeyTWBFSSDABPKZIA-UHFFFAOYSA-N
XLogP3.35
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1-(cyanomethyl)-5-methylpyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 2-[4-(4-chlorophenyl)-1-(cyanomethyl)-5-methylpyrazol-3-yl]benzenesulfonamide (CID 67645150) is 2-[4-(4-chlorophenyl)-1-(cyanomethyl)-5-methylpyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1-(cyanomethyl)-5-methylpyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1-(cyanomethyl)-5-methylpyrazol-3-yl]benzenesulfonamide is Cc1c(-c2ccc(Cl)cc2)c(-c2ccccc2S(N)(=O)=O)nn1CC#N.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1-(cyanomethyl)-5-methylpyrazol-3-yl]benzenesulfonamide?
The InChIKey is TWBFSSDABPKZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2S/c1-12-17(13-6-8-14(19)9-7-13)18(22-23(12)11-10-20)15-4-2-3-5-16(15)26(21,24)25/h2-9H,11H2,1H3,(H2,21,24,25).
What are the key properties of 2-[4-(4-chlorophenyl)-1-(cyanomethyl)-5-methylpyrazol-3-yl]benzenesulfonamide?
2-[4-(4-chlorophenyl)-1-(cyanomethyl)-5-methylpyrazol-3-yl]benzenesulfonamide has a molecular weight of 386.86 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1-(cyanomethyl)-5-methylpyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67645150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).