4-tert-butyl-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzenesulfonamide

C18H27N3O2S — CID 22208960

IUPAC4-tert-butyl-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzenesulfonamide
SMILESCCn1cc(C(C)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(C)n1
InChIInChI=1S/C18H27N3O2S/c1-7-21-12-17(13(2)19-21)14(3)20-24(22,23)16-10-8-15(9-11-16)18(4,5)6/h8-12,14,20H,7H2,1-6H3
InChIKeyACEWWIUYDKNBCJ-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.55
Rot. Bonds5

About 4-tert-butyl-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzenesulfonamide

4-tert-butyl-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzenesulfonamide (PubChem CID 22208960) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzenesulfonamide
PubChem CID22208960
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name4-tert-butyl-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzenesulfonamide
SMILESCCn1cc(C(C)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(C)n1
InChIInChI=1S/C18H27N3O2S/c1-7-21-12-17(13(2)19-21)14(3)20-24(22,23)16-10-8-15(9-11-16)18(4,5)6/h8-12,14,20H,7H2,1-6H3
InChIKeyACEWWIUYDKNBCJ-UHFFFAOYSA-N
XLogP3.55
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.55
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-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzenesulfonamide (CID 22208960) is 4-tert-butyl-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzenesulfonamide is CCn1cc(C(C)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(C)n1.
What is the InChIKey of 4-tert-butyl-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzenesulfonamide?
The InChIKey is ACEWWIUYDKNBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-7-21-12-17(13(2)19-21)14(3)20-24(22,23)16-10-8-15(9-11-16)18(4,5)6/h8-12,14,20H,7H2,1-6H3.
What are the key properties of 4-tert-butyl-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzenesulfonamide?
4-tert-butyl-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzenesulfonamide has a molecular weight of 349.50 g/mol, XLogP of 3.55, 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-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 22208960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).