N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide

C24H31N3O2S — CID 2804693

IUPACN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c(C)c1C
InChIInChI=1S/C24H31N3O2S/c1-15-16(2)18(4)23(19(5)17(15)3)30(28,29)26-22-14-21(24(6,7)8)25-27(22)20-12-10-9-11-13-20/h9-14,26H,1-8H3
InChIKeyNKRMLBSYJZKLCM-UHFFFAOYSA-N
MW425.60 g/mol
LogP5.51
Rot. Bonds4

About N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide (PubChem CID 2804693) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide
PubChem CID2804693
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c(C)c1C
InChIInChI=1S/C24H31N3O2S/c1-15-16(2)18(4)23(19(5)17(15)3)30(28,29)26-22-14-21(24(6,7)8)25-27(22)20-12-10-9-11-13-20/h9-14,26H,1-8H3
InChIKeyNKRMLBSYJZKLCM-UHFFFAOYSA-N
XLogP5.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
The IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide (CID 2804693) is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide.
What is the SMILES notation for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
The canonical SMILES for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide is Cc1c(C)c(C)c(S(=O)(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c(C)c1C.
What is the InChIKey of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
The InChIKey is NKRMLBSYJZKLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-15-16(2)18(4)23(19(5)17(15)3)30(28,29)26-22-14-21(24(6,7)8)25-27(22)20-12-10-9-11-13-20/h9-14,26H,1-8H3.
What are the key properties of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide has a molecular weight of 425.60 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide is sourced from PubChem (CID 2804693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).