4-tert-butyl-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,6-dimethylbenzenesulfonamide

C20H31N3O2S — CID 55900859

IUPAC4-tert-butyl-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)Nc1c(C)nn(C(C)C)c1C
InChIInChI=1S/C20H31N3O2S/c1-12(2)23-16(6)18(15(5)21-23)22-26(24,25)19-13(3)10-17(11-14(19)4)20(7,8)9/h10-12,22H,1-9H3
InChIKeyPTYZWIZFPWBWSO-UHFFFAOYSA-N
MW377.55 g/mol
LogP4.80
Rot. Bonds4

About 4-tert-butyl-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,6-dimethylbenzenesulfonamide

4-tert-butyl-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,6-dimethylbenzenesulfonamide (PubChem CID 55900859) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 4-tert-butyl-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,6-dimethylbenzenesulfonamide
PubChem CID55900859
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name4-tert-butyl-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)Nc1c(C)nn(C(C)C)c1C
InChIInChI=1S/C20H31N3O2S/c1-12(2)23-16(6)18(15(5)21-23)22-26(24,25)19-13(3)10-17(11-14(19)4)20(7,8)9/h10-12,22H,1-9H3
InChIKeyPTYZWIZFPWBWSO-UHFFFAOYSA-N
XLogP4.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 54.80
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-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,6-dimethylbenzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,6-dimethylbenzenesulfonamide (CID 55900859) is 4-tert-butyl-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,6-dimethylbenzenesulfonamide is Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)Nc1c(C)nn(C(C)C)c1C.
What is the InChIKey of 4-tert-butyl-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,6-dimethylbenzenesulfonamide?
The InChIKey is PTYZWIZFPWBWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-12(2)23-16(6)18(15(5)21-23)22-26(24,25)19-13(3)10-17(11-14(19)4)20(7,8)9/h10-12,22H,1-9H3.
What are the key properties of 4-tert-butyl-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,6-dimethylbenzenesulfonamide?
4-tert-butyl-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,6-dimethylbenzenesulfonamide has a molecular weight of 377.55 g/mol, XLogP of 4.80, 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-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 55900859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).