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

C22H32N2O5S2 — CID 11213529

IUPACbutyl N-[3-[4-[[methoxy(methyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)OC)cc1
InChIInChI=1S/C22H32N2O5S2/c1-6-7-12-29-22(25)23-31(26,27)21-20(14-19(30-21)13-16(2)3)18-10-8-17(9-11-18)15-24(4)28-5/h8-11,14,16H,6-7,12-13,15H2,1-5H3,(H,23,25)
InChIKeyVLTRPKDYYMPPJZ-UHFFFAOYSA-N
MW468.64 g/mol
LogP4.82
Rot. Bonds11

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

butyl N-[3-[4-[[methoxy(methyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (PubChem CID 11213529) has the molecular formula C22H32N2O5S2 and a molecular weight of 468.64 g/mol. Its IUPAC name is butyl N-[3-[4-[[methoxy(methyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[3-[4-[[methoxy(methyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
PubChem CID11213529
Molecular FormulaC22H32N2O5S2
Molecular Weight468.64 g/mol
Exact Mass468.18
IUPAC Namebutyl N-[3-[4-[[methoxy(methyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)OC)cc1
InChIInChI=1S/C22H32N2O5S2/c1-6-7-12-29-22(25)23-31(26,27)21-20(14-19(30-21)13-16(2)3)18-10-8-17(9-11-18)15-24(4)28-5/h8-11,14,16H,6-7,12-13,15H2,1-5H3,(H,23,25)
InChIKeyVLTRPKDYYMPPJZ-UHFFFAOYSA-N
XLogP4.82
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[3-[4-[[methoxy(methyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of butyl N-[3-[4-[[methoxy(methyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (CID 11213529) is butyl N-[3-[4-[[methoxy(methyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[3-[4-[[methoxy(methyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for butyl N-[3-[4-[[methoxy(methyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)OC)cc1.
What is the InChIKey of butyl N-[3-[4-[[methoxy(methyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The InChIKey is VLTRPKDYYMPPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5S2/c1-6-7-12-29-22(25)23-31(26,27)21-20(14-19(30-21)13-16(2)3)18-10-8-17(9-11-18)15-24(4)28-5/h8-11,14,16H,6-7,12-13,15H2,1-5H3,(H,23,25).
What are the key properties of butyl N-[3-[4-[[methoxy(methyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
butyl N-[3-[4-[[methoxy(methyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate has a molecular weight of 468.64 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[3-[4-[[methoxy(methyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 11213529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).