2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-[methyl(methylsulfonyl)amino]benzoate

C21H27NO5S — CID 18158355

IUPAC2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-[methyl(methylsulfonyl)amino]benzoate
SMILESCc1cc(OCCOC(=O)c2ccccc2N(C)S(C)(=O)=O)ccc1C(C)C
InChIInChI=1S/C21H27NO5S/c1-15(2)18-11-10-17(14-16(18)3)26-12-13-27-21(23)19-8-6-7-9-20(19)22(4)28(5,24)25/h6-11,14-15H,12-13H2,1-5H3
InChIKeyNJCJKFNCCHTMDS-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.75
Rot. Bonds8

About 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-[methyl(methylsulfonyl)amino]benzoate

2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-[methyl(methylsulfonyl)amino]benzoate (PubChem CID 18158355) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-[methyl(methylsulfonyl)amino]benzoate.

Molecular Properties

Compound Name2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-[methyl(methylsulfonyl)amino]benzoate
PubChem CID18158355
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-[methyl(methylsulfonyl)amino]benzoate
SMILESCc1cc(OCCOC(=O)c2ccccc2N(C)S(C)(=O)=O)ccc1C(C)C
InChIInChI=1S/C21H27NO5S/c1-15(2)18-11-10-17(14-16(18)3)26-12-13-27-21(23)19-8-6-7-9-20(19)22(4)28(5,24)25/h6-11,14-15H,12-13H2,1-5H3
InChIKeyNJCJKFNCCHTMDS-UHFFFAOYSA-N
XLogP3.75
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[methyl-[2-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyacetyl]amino]benzoate
CID 42055828
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
N-(5-ethoxy-2-propan-2-ylphenyl)-N-methylmethanesulfonamide
CID 167101115
3-[methyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]propanoic acid
CID 60987347
3-(3-methyl-4-propan-2-ylphenoxy)propan-1-ol
CID 43509991
N-[3-(3-methyl-4-propan-2-ylphenoxy)propoxy]acetamide
CID 11821525
2-(3-methyl-4-propan-2-ylphenoxy)ethyl N'-aminocarbamimidothioate
CID 77060725
2-[methyl(methylsulfonyl)amino]-N-propan-2-ylbenzamide
CID 51335107
4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
CID 22680521
N'-methyl-N'-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]ethane-1,2-diamine
CID 62688459
N-[5-(cyclopropylmethoxy)-2-propan-2-ylphenyl]-N-methylmethanesulfonamide
CID 167101171
2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-(2,4-dioxoquinazolin-1-yl)acetate
CID 16580507

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-[methyl(methylsulfonyl)amino]benzoate?
The IUPAC name of 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-[methyl(methylsulfonyl)amino]benzoate (CID 18158355) is 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-[methyl(methylsulfonyl)amino]benzoate.
What is the SMILES notation for 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-[methyl(methylsulfonyl)amino]benzoate?
The canonical SMILES for 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-[methyl(methylsulfonyl)amino]benzoate is Cc1cc(OCCOC(=O)c2ccccc2N(C)S(C)(=O)=O)ccc1C(C)C.
What is the InChIKey of 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-[methyl(methylsulfonyl)amino]benzoate?
The InChIKey is NJCJKFNCCHTMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-15(2)18-11-10-17(14-16(18)3)26-12-13-27-21(23)19-8-6-7-9-20(19)22(4)28(5,24)25/h6-11,14-15H,12-13H2,1-5H3.
What are the key properties of 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-[methyl(methylsulfonyl)amino]benzoate?
2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-[methyl(methylsulfonyl)amino]benzoate has a molecular weight of 405.52 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-[methyl(methylsulfonyl)amino]benzoate is sourced from PubChem (CID 18158355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).