butyl 2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-(2-methylpropyl)amino]ethoxy]acetate

C22H37NO6S — CID 90857062

IUPACbutyl 2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-(2-methylpropyl)amino]ethoxy]acetate
SMILESCCCCOC(=O)COCCN(CC(C)C)S(=O)(=O)c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C22H37NO6S/c1-8-9-11-29-21(24)15-28-12-10-23(14-16(2)3)30(25,26)22-17(4)13-20(27-7)18(5)19(22)6/h13,16H,8-12,14-15H2,1-7H3
InChIKeyBASWVLQZCODECN-UHFFFAOYSA-N
MW443.61 g/mol
LogP3.63
Rot. Bonds13

About butyl 2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-(2-methylpropyl)amino]ethoxy]acetate

butyl 2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-(2-methylpropyl)amino]ethoxy]acetate (PubChem CID 90857062) has the molecular formula C22H37NO6S and a molecular weight of 443.61 g/mol. Its IUPAC name is butyl 2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-(2-methylpropyl)amino]ethoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-(2-methylpropyl)amino]ethoxy]acetate
PubChem CID90857062
Molecular FormulaC22H37NO6S
Molecular Weight443.61 g/mol
Exact Mass443.23
IUPAC Namebutyl 2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-(2-methylpropyl)amino]ethoxy]acetate
SMILESCCCCOC(=O)COCCN(CC(C)C)S(=O)(=O)c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C22H37NO6S/c1-8-9-11-29-21(24)15-28-12-10-23(14-16(2)3)30(25,26)22-17(4)13-20(27-7)18(5)19(22)6/h13,16H,8-12,14-15H2,1-7H3
InChIKeyBASWVLQZCODECN-UHFFFAOYSA-N
XLogP3.63
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-(2-methylpropyl)amino]ethoxy]acetate 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 2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-(2-methylpropyl)amino]ethoxy]acetate?
The IUPAC name of butyl 2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-(2-methylpropyl)amino]ethoxy]acetate (CID 90857062) is butyl 2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-(2-methylpropyl)amino]ethoxy]acetate.
What is the SMILES notation for butyl 2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-(2-methylpropyl)amino]ethoxy]acetate?
The canonical SMILES for butyl 2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-(2-methylpropyl)amino]ethoxy]acetate is CCCCOC(=O)COCCN(CC(C)C)S(=O)(=O)c1c(C)cc(OC)c(C)c1C.
What is the InChIKey of butyl 2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-(2-methylpropyl)amino]ethoxy]acetate?
The InChIKey is BASWVLQZCODECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO6S/c1-8-9-11-29-21(24)15-28-12-10-23(14-16(2)3)30(25,26)22-17(4)13-20(27-7)18(5)19(22)6/h13,16H,8-12,14-15H2,1-7H3.
What are the key properties of butyl 2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-(2-methylpropyl)amino]ethoxy]acetate?
butyl 2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-(2-methylpropyl)amino]ethoxy]acetate has a molecular weight of 443.61 g/mol, XLogP of 3.63, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-(2-methylpropyl)amino]ethoxy]acetate is sourced from PubChem (CID 90857062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).