butyl N-[3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

C21H26N2O4S2 — CID 11316477

IUPACbutyl N-[3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC#N)cc1
InChIInChI=1S/C21H26N2O4S2/c1-4-5-12-27-21(24)23-29(25,26)20-19(14-18(28-20)13-15(2)3)17-8-6-16(7-9-17)10-11-22/h6-9,14-15H,4-5,10,12-13H2,1-3H3,(H,23,24)
InChIKeyJQFXPRPZRVAQMJ-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.89
Rot. Bonds9

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

butyl N-[3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (PubChem CID 11316477) has the molecular formula C21H26N2O4S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is butyl N-[3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
PubChem CID11316477
Molecular FormulaC21H26N2O4S2
Molecular Weight434.58 g/mol
Exact Mass434.13
IUPAC Namebutyl N-[3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC#N)cc1
InChIInChI=1S/C21H26N2O4S2/c1-4-5-12-27-21(24)23-29(25,26)20-19(14-18(28-20)13-15(2)3)17-8-6-16(7-9-17)10-11-22/h6-9,14-15H,4-5,10,12-13H2,1-3H3,(H,23,24)
InChIKeyJQFXPRPZRVAQMJ-UHFFFAOYSA-N
XLogP4.89
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 ≤ 54.89
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-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of butyl N-[3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (CID 11316477) is butyl N-[3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for butyl N-[3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC#N)cc1.
What is the InChIKey of butyl N-[3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The InChIKey is JQFXPRPZRVAQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S2/c1-4-5-12-27-21(24)23-29(25,26)20-19(14-18(28-20)13-15(2)3)17-8-6-16(7-9-17)10-11-22/h6-9,14-15H,4-5,10,12-13H2,1-3H3,(H,23,24).
What are the key properties of butyl N-[3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
butyl N-[3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate has a molecular weight of 434.58 g/mol, XLogP of 4.89, 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-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 11316477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).