4-butan-2-yl-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzenesulfonamide

C17H25N3O2S — CID 44822142

IUPAC4-butan-2-yl-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)N(C)Cc2ccnn2CC)cc1
InChIInChI=1S/C17H25N3O2S/c1-5-14(3)15-7-9-17(10-8-15)23(21,22)19(4)13-16-11-12-18-20(16)6-2/h7-12,14H,5-6,13H2,1-4H3
InChIKeyZBJQXWKRYBJCPK-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.24
Rot. Bonds7

About 4-butan-2-yl-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzenesulfonamide

4-butan-2-yl-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzenesulfonamide (PubChem CID 44822142) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 4-butan-2-yl-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-butan-2-yl-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzenesulfonamide
PubChem CID44822142
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name4-butan-2-yl-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)N(C)Cc2ccnn2CC)cc1
InChIInChI=1S/C17H25N3O2S/c1-5-14(3)15-7-9-17(10-8-15)23(21,22)19(4)13-16-11-12-18-20(16)6-2/h7-12,14H,5-6,13H2,1-4H3
InChIKeyZBJQXWKRYBJCPK-UHFFFAOYSA-N
XLogP3.24
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-butan-2-yl-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzenesulfonamide (CID 44822142) is 4-butan-2-yl-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-butan-2-yl-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-butan-2-yl-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzenesulfonamide is CCC(C)c1ccc(S(=O)(=O)N(C)Cc2ccnn2CC)cc1.
What is the InChIKey of 4-butan-2-yl-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is ZBJQXWKRYBJCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-5-14(3)15-7-9-17(10-8-15)23(21,22)19(4)13-16-11-12-18-20(16)6-2/h7-12,14H,5-6,13H2,1-4H3.
What are the key properties of 4-butan-2-yl-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzenesulfonamide?
4-butan-2-yl-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 335.47 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 44822142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).