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

C24H34N2O5S2 — CID 46907114

IUPACbutyl N-[5-(2-methylpropyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C24H34N2O5S2/c1-4-5-12-31-24(27)25-33(28,29)23-22(16-21(32-23)15-18(2)3)20-8-6-19(7-9-20)17-26-10-13-30-14-11-26/h6-9,16,18H,4-5,10-15,17H2,1-3H3,(H,25,27)
InChIKeyOQTSHPVMHAJJLG-UHFFFAOYSA-N
MW494.68 g/mol
LogP4.66
Rot. Bonds10

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

butyl N-[5-(2-methylpropyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate (PubChem CID 46907114) has the molecular formula C24H34N2O5S2 and a molecular weight of 494.68 g/mol. Its IUPAC name is butyl N-[5-(2-methylpropyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[5-(2-methylpropyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate
PubChem CID46907114
Molecular FormulaC24H34N2O5S2
Molecular Weight494.68 g/mol
Exact Mass494.19
IUPAC Namebutyl N-[5-(2-methylpropyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C24H34N2O5S2/c1-4-5-12-31-24(27)25-33(28,29)23-22(16-21(32-23)15-18(2)3)20-8-6-19(7-9-20)17-26-10-13-30-14-11-26/h6-9,16,18H,4-5,10-15,17H2,1-3H3,(H,25,27)
InChIKeyOQTSHPVMHAJJLG-UHFFFAOYSA-N
XLogP4.66
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 54.66
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-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of butyl N-[5-(2-methylpropyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate (CID 46907114) is butyl N-[5-(2-methylpropyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[5-(2-methylpropyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for butyl N-[5-(2-methylpropyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of butyl N-[5-(2-methylpropyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate?
The InChIKey is OQTSHPVMHAJJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O5S2/c1-4-5-12-31-24(27)25-33(28,29)23-22(16-21(32-23)15-18(2)3)20-8-6-19(7-9-20)17-26-10-13-30-14-11-26/h6-9,16,18H,4-5,10-15,17H2,1-3H3,(H,25,27).
What are the key properties of butyl N-[5-(2-methylpropyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate?
butyl N-[5-(2-methylpropyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate has a molecular weight of 494.68 g/mol, XLogP of 4.66, 10 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-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 46907114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).