4-tert-butyl-N-[4-chloro-2-(4-propan-2-ylpyrazol-1-yl)phenyl]benzenesulfonamide

C22H26ClN3O2S — CID 25134746

IUPAC4-tert-butyl-N-[4-chloro-2-(4-propan-2-ylpyrazol-1-yl)phenyl]benzenesulfonamide
SMILESCC(C)c1cnn(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C22H26ClN3O2S/c1-15(2)16-13-24-26(14-16)21-12-18(23)8-11-20(21)25-29(27,28)19-9-6-17(7-10-19)22(3,4)5/h6-15,25H,1-5H3
InChIKeyJGRQGVQGSZNXIB-UHFFFAOYSA-N
MW431.99 g/mol
LogP5.75
Rot. Bonds5

About 4-tert-butyl-N-[4-chloro-2-(4-propan-2-ylpyrazol-1-yl)phenyl]benzenesulfonamide

4-tert-butyl-N-[4-chloro-2-(4-propan-2-ylpyrazol-1-yl)phenyl]benzenesulfonamide (PubChem CID 25134746) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-(4-propan-2-ylpyrazol-1-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-(4-propan-2-ylpyrazol-1-yl)phenyl]benzenesulfonamide
PubChem CID25134746
Molecular FormulaC22H26ClN3O2S
Molecular Weight431.99 g/mol
Exact Mass431.14
IUPAC Name4-tert-butyl-N-[4-chloro-2-(4-propan-2-ylpyrazol-1-yl)phenyl]benzenesulfonamide
SMILESCC(C)c1cnn(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C22H26ClN3O2S/c1-15(2)16-13-24-26(14-16)21-12-18(23)8-11-20(21)25-29(27,28)19-9-6-17(7-10-19)22(3,4)5/h6-15,25H,1-5H3
InChIKeyJGRQGVQGSZNXIB-UHFFFAOYSA-N
XLogP5.75
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.99
LogP ≤ 55.75
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-[4-chloro-2-(4-propan-2-ylpyrazol-1-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-(4-propan-2-ylpyrazol-1-yl)phenyl]benzenesulfonamide (CID 25134746) is 4-tert-butyl-N-[4-chloro-2-(4-propan-2-ylpyrazol-1-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-(4-propan-2-ylpyrazol-1-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-(4-propan-2-ylpyrazol-1-yl)phenyl]benzenesulfonamide is CC(C)c1cnn(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-(4-propan-2-ylpyrazol-1-yl)phenyl]benzenesulfonamide?
The InChIKey is JGRQGVQGSZNXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S/c1-15(2)16-13-24-26(14-16)21-12-18(23)8-11-20(21)25-29(27,28)19-9-6-17(7-10-19)22(3,4)5/h6-15,25H,1-5H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-2-(4-propan-2-ylpyrazol-1-yl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-(4-propan-2-ylpyrazol-1-yl)phenyl]benzenesulfonamide has a molecular weight of 431.99 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-2-(4-propan-2-ylpyrazol-1-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 25134746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).