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

C20H22ClN3O2S — CID 3781906

IUPAC4-tert-butyl-N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]benzenesulfonamide
SMILESCn1nc(-c2ccc(Cl)cc2)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22ClN3O2S/c1-20(2,3)15-7-11-17(12-8-15)27(25,26)23-19-13-18(22-24(19)4)14-5-9-16(21)10-6-14/h5-13,23H,1-4H3
InChIKeyRLBZTVLPVROECT-UHFFFAOYSA-N
MW403.94 g/mol
LogP4.84
Rot. Bonds4

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

4-tert-butyl-N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]benzenesulfonamide (PubChem CID 3781906) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]benzenesulfonamide
PubChem CID3781906
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name4-tert-butyl-N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]benzenesulfonamide
SMILESCn1nc(-c2ccc(Cl)cc2)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22ClN3O2S/c1-20(2,3)15-7-11-17(12-8-15)27(25,26)23-19-13-18(22-24(19)4)14-5-9-16(21)10-6-14/h5-13,23H,1-4H3
InChIKeyRLBZTVLPVROECT-UHFFFAOYSA-N
XLogP4.84
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 54.84
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-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]benzenesulfonamide (CID 3781906) is 4-tert-butyl-N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]benzenesulfonamide is Cn1nc(-c2ccc(Cl)cc2)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]benzenesulfonamide?
The InChIKey is RLBZTVLPVROECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-20(2,3)15-7-11-17(12-8-15)27(25,26)23-19-13-18(22-24(19)4)14-5-9-16(21)10-6-14/h5-13,23H,1-4H3.
What are the key properties of 4-tert-butyl-N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]benzenesulfonamide?
4-tert-butyl-N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]benzenesulfonamide has a molecular weight of 403.94 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 3781906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).