4-tert-butyl-N,N-diethyl-3-hydroxythiophene-2-sulfonamide

C12H21NO3S2 — CID 59008571

IUPAC4-tert-butyl-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1scc(C(C)(C)C)c1O
InChIInChI=1S/C12H21NO3S2/c1-6-13(7-2)18(15,16)11-10(14)9(8-17-11)12(3,4)5/h8,14H,6-7H2,1-5H3
InChIKeyKPHCXSUOLZUPNG-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.78
Rot. Bonds4

About 4-tert-butyl-N,N-diethyl-3-hydroxythiophene-2-sulfonamide

4-tert-butyl-N,N-diethyl-3-hydroxythiophene-2-sulfonamide (PubChem CID 59008571) has the molecular formula C12H21NO3S2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 4-tert-butyl-N,N-diethyl-3-hydroxythiophene-2-sulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
PubChem CID59008571
Molecular FormulaC12H21NO3S2
Molecular Weight291.44 g/mol
Exact Mass291.10
IUPAC Name4-tert-butyl-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1scc(C(C)(C)C)c1O
InChIInChI=1S/C12H21NO3S2/c1-6-13(7-2)18(15,16)11-10(14)9(8-17-11)12(3,4)5/h8,14H,6-7H2,1-5H3
InChIKeyKPHCXSUOLZUPNG-UHFFFAOYSA-N
XLogP2.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?
The IUPAC name of 4-tert-butyl-N,N-diethyl-3-hydroxythiophene-2-sulfonamide (CID 59008571) is 4-tert-butyl-N,N-diethyl-3-hydroxythiophene-2-sulfonamide.
What is the SMILES notation for 4-tert-butyl-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?
The canonical SMILES for 4-tert-butyl-N,N-diethyl-3-hydroxythiophene-2-sulfonamide is CCN(CC)S(=O)(=O)c1scc(C(C)(C)C)c1O.
What is the InChIKey of 4-tert-butyl-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?
The InChIKey is KPHCXSUOLZUPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S2/c1-6-13(7-2)18(15,16)11-10(14)9(8-17-11)12(3,4)5/h8,14H,6-7H2,1-5H3.
What are the key properties of 4-tert-butyl-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?
4-tert-butyl-N,N-diethyl-3-hydroxythiophene-2-sulfonamide has a molecular weight of 291.44 g/mol, XLogP of 2.78, 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,N-diethyl-3-hydroxythiophene-2-sulfonamide is sourced from PubChem (CID 59008571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).