4-tert-butyl-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]benzenesulfonamide

C27H26Cl3N3O2S — CID 67012205

IUPAC4-tert-butyl-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]benzenesulfonamide
SMILESCc1c(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H26Cl3N3O2S/c1-17-24(16-31-36(34,35)22-12-7-19(8-13-22)27(2,3)4)32-33(25-14-11-21(29)15-23(25)30)26(17)18-5-9-20(28)10-6-18/h5-15,31H,16H2,1-4H3
InChIKeyAQDBCUGXOROMII-UHFFFAOYSA-N
MW562.95 g/mol
LogP7.58
Rot. Bonds6

About 4-tert-butyl-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]benzenesulfonamide

4-tert-butyl-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]benzenesulfonamide (PubChem CID 67012205) has the molecular formula C27H26Cl3N3O2S and a molecular weight of 562.95 g/mol. Its IUPAC name is 4-tert-butyl-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]benzenesulfonamide
PubChem CID67012205
Molecular FormulaC27H26Cl3N3O2S
Molecular Weight562.95 g/mol
Exact Mass561.08
IUPAC Name4-tert-butyl-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]benzenesulfonamide
SMILESCc1c(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H26Cl3N3O2S/c1-17-24(16-31-36(34,35)22-12-7-19(8-13-22)27(2,3)4)32-33(25-14-11-21(29)15-23(25)30)26(17)18-5-9-20(28)10-6-18/h5-15,31H,16H2,1-4H3
InChIKeyAQDBCUGXOROMII-UHFFFAOYSA-N
XLogP7.58
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.95
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]benzenesulfonamide (CID 67012205) is 4-tert-butyl-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]benzenesulfonamide is Cc1c(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 4-tert-butyl-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]benzenesulfonamide?
The InChIKey is AQDBCUGXOROMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl3N3O2S/c1-17-24(16-31-36(34,35)22-12-7-19(8-13-22)27(2,3)4)32-33(25-14-11-21(29)15-23(25)30)26(17)18-5-9-20(28)10-6-18/h5-15,31H,16H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]benzenesulfonamide?
4-tert-butyl-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]benzenesulfonamide has a molecular weight of 562.95 g/mol, XLogP of 7.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 67012205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).