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

C22H32N2O6S3 — CID 11179882

IUPACbutyl N-[3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)S(C)(=O)=O)cc1
InChIInChI=1S/C22H32N2O6S3/c1-6-7-12-30-22(25)23-33(28,29)21-20(14-19(31-21)13-16(2)3)18-10-8-17(9-11-18)15-24(4)32(5,26)27/h8-11,14,16H,6-7,12-13,15H2,1-5H3,(H,23,25)
InChIKeyPJZKPPZVKGXYOU-UHFFFAOYSA-N
MW516.71 g/mol
LogP4.22
Rot. Bonds11

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

butyl N-[3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (PubChem CID 11179882) has the molecular formula C22H32N2O6S3 and a molecular weight of 516.71 g/mol. Its IUPAC name is butyl N-[3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
PubChem CID11179882
Molecular FormulaC22H32N2O6S3
Molecular Weight516.71 g/mol
Exact Mass516.14
IUPAC Namebutyl N-[3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)S(C)(=O)=O)cc1
InChIInChI=1S/C22H32N2O6S3/c1-6-7-12-30-22(25)23-33(28,29)21-20(14-19(31-21)13-16(2)3)18-10-8-17(9-11-18)15-24(4)32(5,26)27/h8-11,14,16H,6-7,12-13,15H2,1-5H3,(H,23,25)
InChIKeyPJZKPPZVKGXYOU-UHFFFAOYSA-N
XLogP4.22
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.71
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl N-[3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl N-[3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of butyl N-[3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (CID 11179882) is butyl N-[3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for butyl N-[3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)S(C)(=O)=O)cc1.
What is the InChIKey of butyl N-[3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The InChIKey is PJZKPPZVKGXYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6S3/c1-6-7-12-30-22(25)23-33(28,29)21-20(14-19(31-21)13-16(2)3)18-10-8-17(9-11-18)15-24(4)32(5,26)27/h8-11,14,16H,6-7,12-13,15H2,1-5H3,(H,23,25).
What are the key properties of butyl N-[3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
butyl N-[3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate has a molecular weight of 516.71 g/mol, XLogP of 4.22, 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-[[methyl(methylsulfonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 11179882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).