4-tert-butyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide

C17H25N3O2S — CID 22771461

IUPAC4-tert-butyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
SMILESCc1c(CN(C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cnn1C
InChIInChI=1S/C17H25N3O2S/c1-13-14(11-18-20(13)6)12-19(5)23(21,22)16-9-7-15(8-10-16)17(2,3)4/h7-11H,12H2,1-6H3
InChIKeyOMNCSMLQEUODNV-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.85
Rot. Bonds4

About 4-tert-butyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide

4-tert-butyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide (PubChem CID 22771461) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 4-tert-butyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
PubChem CID22771461
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name4-tert-butyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
SMILESCc1c(CN(C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cnn1C
InChIInChI=1S/C17H25N3O2S/c1-13-14(11-18-20(13)6)12-19(5)23(21,22)16-9-7-15(8-10-16)17(2,3)4/h7-11H,12H2,1-6H3
InChIKeyOMNCSMLQEUODNV-UHFFFAOYSA-N
XLogP2.85
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide (CID 22771461) is 4-tert-butyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide is Cc1c(CN(C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cnn1C.
What is the InChIKey of 4-tert-butyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is OMNCSMLQEUODNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-13-14(11-18-20(13)6)12-19(5)23(21,22)16-9-7-15(8-10-16)17(2,3)4/h7-11H,12H2,1-6H3.
What are the key properties of 4-tert-butyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide?
4-tert-butyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 335.47 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 22771461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).