[1-[3,4-bis(3-methylphenoxy)phenyl]-2-(tert-butylamino)ethyl] methanesulfonate

C27H33NO5S — CID 54383627

IUPAC[1-[3,4-bis(3-methylphenoxy)phenyl]-2-(tert-butylamino)ethyl] methanesulfonate
SMILESCc1cccc(Oc2ccc(C(CNC(C)(C)C)OS(C)(=O)=O)cc2Oc2cccc(C)c2)c1
InChIInChI=1S/C27H33NO5S/c1-19-9-7-11-22(15-19)31-24-14-13-21(17-25(24)32-23-12-8-10-20(2)16-23)26(33-34(6,29)30)18-28-27(3,4)5/h7-17,26,28H,18H2,1-6H3
InChIKeyVBRQASWNZAETPR-UHFFFAOYSA-N
MW483.63 g/mol
LogP6.29
Rot. Bonds9

About [1-[3,4-bis(3-methylphenoxy)phenyl]-2-(tert-butylamino)ethyl] methanesulfonate

[1-[3,4-bis(3-methylphenoxy)phenyl]-2-(tert-butylamino)ethyl] methanesulfonate (PubChem CID 54383627) has the molecular formula C27H33NO5S and a molecular weight of 483.63 g/mol. Its IUPAC name is [1-[3,4-bis(3-methylphenoxy)phenyl]-2-(tert-butylamino)ethyl] methanesulfonate.

Molecular Properties

Compound Name[1-[3,4-bis(3-methylphenoxy)phenyl]-2-(tert-butylamino)ethyl] methanesulfonate
PubChem CID54383627
Molecular FormulaC27H33NO5S
Molecular Weight483.63 g/mol
Exact Mass483.21
IUPAC Name[1-[3,4-bis(3-methylphenoxy)phenyl]-2-(tert-butylamino)ethyl] methanesulfonate
SMILESCc1cccc(Oc2ccc(C(CNC(C)(C)C)OS(C)(=O)=O)cc2Oc2cccc(C)c2)c1
InChIInChI=1S/C27H33NO5S/c1-19-9-7-11-22(15-19)31-24-14-13-21(17-25(24)32-23-12-8-10-20(2)16-23)26(33-34(6,29)30)18-28-27(3,4)5/h7-17,26,28H,18H2,1-6H3
InChIKeyVBRQASWNZAETPR-UHFFFAOYSA-N
XLogP6.29
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1-[3,4-bis(3-methylphenoxy)phenyl]-2-(tert-butylamino)ethyl] methanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

[4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-hydroxyphenyl] 3-methylbenzoate
CID 88796784
[2-benzoyloxy-4-[4-(tert-butylamino)-1-methylsulfonyloxybutyl]phenyl] benzoate
CID 54024645
[4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid
CID 88754227
2-[3,4-bis(2-methylphenoxy)phenyl]-3-(tert-butylamino)propane-1-sulfonic acid
CID 57098170
2-methyl-N-[2-(3-methylbutoxy)-2-(3-methylphenyl)ethyl]propan-2-amine
CID 63473544
N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-2-methylpropan-2-amine
CID 62107638
N-[2-cyclopentyloxy-2-(3-methylphenyl)ethyl]-2-methylpropan-2-amine
CID 62108431
1-[3-fluoro-4-(3-methylphenoxy)phenyl]-N-methylethanamine
CID 43285499
N-[2-(3-methylphenoxy)phenyl]propane-2-sulfonamide
CID 62999101
N-ethyl-4-methyl-2-(3-methylphenoxy)benzenesulfonamide
CID 10804527
1-[3-chloro-4-(3-methylphenoxy)phenyl]-N-methylethanamine
CID 62912068
[2-(tert-butylamino)-1-phenylethyl] acetate
CID 174893597

Frequently Asked Questions

What is the IUPAC name of [1-[3,4-bis(3-methylphenoxy)phenyl]-2-(tert-butylamino)ethyl] methanesulfonate?
The IUPAC name of [1-[3,4-bis(3-methylphenoxy)phenyl]-2-(tert-butylamino)ethyl] methanesulfonate (CID 54383627) is [1-[3,4-bis(3-methylphenoxy)phenyl]-2-(tert-butylamino)ethyl] methanesulfonate.
What is the SMILES notation for [1-[3,4-bis(3-methylphenoxy)phenyl]-2-(tert-butylamino)ethyl] methanesulfonate?
The canonical SMILES for [1-[3,4-bis(3-methylphenoxy)phenyl]-2-(tert-butylamino)ethyl] methanesulfonate is Cc1cccc(Oc2ccc(C(CNC(C)(C)C)OS(C)(=O)=O)cc2Oc2cccc(C)c2)c1.
What is the InChIKey of [1-[3,4-bis(3-methylphenoxy)phenyl]-2-(tert-butylamino)ethyl] methanesulfonate?
The InChIKey is VBRQASWNZAETPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5S/c1-19-9-7-11-22(15-19)31-24-14-13-21(17-25(24)32-23-12-8-10-20(2)16-23)26(33-34(6,29)30)18-28-27(3,4)5/h7-17,26,28H,18H2,1-6H3.
What are the key properties of [1-[3,4-bis(3-methylphenoxy)phenyl]-2-(tert-butylamino)ethyl] methanesulfonate?
[1-[3,4-bis(3-methylphenoxy)phenyl]-2-(tert-butylamino)ethyl] methanesulfonate has a molecular weight of 483.63 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,4-bis(3-methylphenoxy)phenyl]-2-(tert-butylamino)ethyl] methanesulfonate is sourced from PubChem (CID 54383627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).