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

C24H32N2O6S2 — CID 44567818

IUPACbutyl N-[5-(2-methylpropyl)-3-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C24H32N2O6S2/c1-4-5-12-32-24(28)25-34(29,30)23-21(16-20(33-23)15-17(2)3)18-6-8-19(9-7-18)22(27)26-10-13-31-14-11-26/h6-9,16-17H,4-5,10-15H2,1-3H3,(H,25,28)
InChIKeyCJPBBWUYRIIFRL-UHFFFAOYSA-N
MW508.66 g/mol
LogP4.30
Rot. Bonds9

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

butyl N-[5-(2-methylpropyl)-3-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate (PubChem CID 44567818) has the molecular formula C24H32N2O6S2 and a molecular weight of 508.66 g/mol. Its IUPAC name is butyl N-[5-(2-methylpropyl)-3-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[5-(2-methylpropyl)-3-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate
PubChem CID44567818
Molecular FormulaC24H32N2O6S2
Molecular Weight508.66 g/mol
Exact Mass508.17
IUPAC Namebutyl N-[5-(2-methylpropyl)-3-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C24H32N2O6S2/c1-4-5-12-32-24(28)25-34(29,30)23-21(16-20(33-23)15-17(2)3)18-6-8-19(9-7-18)22(27)26-10-13-31-14-11-26/h6-9,16-17H,4-5,10-15H2,1-3H3,(H,25,28)
InChIKeyCJPBBWUYRIIFRL-UHFFFAOYSA-N
XLogP4.30
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-(2-methylpropyl)-3-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of butyl N-[5-(2-methylpropyl)-3-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate (CID 44567818) is butyl N-[5-(2-methylpropyl)-3-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[5-(2-methylpropyl)-3-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for butyl N-[5-(2-methylpropyl)-3-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N2CCOCC2)cc1.
What is the InChIKey of butyl N-[5-(2-methylpropyl)-3-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate?
The InChIKey is CJPBBWUYRIIFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6S2/c1-4-5-12-32-24(28)25-34(29,30)23-21(16-20(33-23)15-17(2)3)18-6-8-19(9-7-18)22(27)26-10-13-31-14-11-26/h6-9,16-17H,4-5,10-15H2,1-3H3,(H,25,28).
What are the key properties of butyl N-[5-(2-methylpropyl)-3-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate?
butyl N-[5-(2-methylpropyl)-3-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate has a molecular weight of 508.66 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[5-(2-methylpropyl)-3-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 44567818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).