butyl N-[3-[(4-cyanophenyl)methyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

C21H26N2O4S2 — CID 11373911

IUPACbutyl N-[3-[(4-cyanophenyl)methyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1Cc1ccc(C#N)cc1
InChIInChI=1S/C21H26N2O4S2/c1-4-5-10-27-21(24)23-29(25,26)20-18(13-19(28-20)11-15(2)3)12-16-6-8-17(14-22)9-7-16/h6-9,13,15H,4-5,10-12H2,1-3H3,(H,23,24)
InChIKeyUDJBXSATIFJVAQ-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.62
Rot. Bonds9

About butyl N-[3-[(4-cyanophenyl)methyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

butyl N-[3-[(4-cyanophenyl)methyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (PubChem CID 11373911) has the molecular formula C21H26N2O4S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is butyl N-[3-[(4-cyanophenyl)methyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[3-[(4-cyanophenyl)methyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
PubChem CID11373911
Molecular FormulaC21H26N2O4S2
Molecular Weight434.58 g/mol
Exact Mass434.13
IUPAC Namebutyl N-[3-[(4-cyanophenyl)methyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1Cc1ccc(C#N)cc1
InChIInChI=1S/C21H26N2O4S2/c1-4-5-10-27-21(24)23-29(25,26)20-18(13-19(28-20)11-15(2)3)12-16-6-8-17(14-22)9-7-16/h6-9,13,15H,4-5,10-12H2,1-3H3,(H,23,24)
InChIKeyUDJBXSATIFJVAQ-UHFFFAOYSA-N
XLogP4.62
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-[3-[(4-cyanophenyl)methyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of butyl N-[3-[(4-cyanophenyl)methyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (CID 11373911) is butyl N-[3-[(4-cyanophenyl)methyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[3-[(4-cyanophenyl)methyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for butyl N-[3-[(4-cyanophenyl)methyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1Cc1ccc(C#N)cc1.
What is the InChIKey of butyl N-[3-[(4-cyanophenyl)methyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The InChIKey is UDJBXSATIFJVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S2/c1-4-5-10-27-21(24)23-29(25,26)20-18(13-19(28-20)11-15(2)3)12-16-6-8-17(14-22)9-7-16/h6-9,13,15H,4-5,10-12H2,1-3H3,(H,23,24).
What are the key properties of butyl N-[3-[(4-cyanophenyl)methyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
butyl N-[3-[(4-cyanophenyl)methyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate has a molecular weight of 434.58 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[3-[(4-cyanophenyl)methyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 11373911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).