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'}

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Related Compounds

N-[2-[2-[6-[(dimethylamino)methyl]-1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 88879276
N-[2-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 87782217
N-[2-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 87783571
4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)-N-[2-[2-oxo-2-[1-phenyl-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide
CID 87618434
butyl 2-[2-(2-methylpropoxy)ethoxy]acetate
CID 106446661
N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide
CID 87115863
2-[(4-methoxy-2,5-dimethylphenyl)sulfonyl-(2-methylpropyl)amino]acetamide
CID 47064798
N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-(cyclopropylmethyl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide
CID 87782947
diethyl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]propanedioate
CID 3860519
N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide
CID 87115810
tert-butyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-propan-2-ylamino]ethoxy]acetate
CID 91307131
butyl 2-[2-[2-(2-butoxy-2-oxoethoxy)ethoxy]ethoxy]acetate
CID 18318669

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).