methyl 2-[3-[[methylsulfonyl-[(4-propan-2-yloxyphenyl)methyl]amino]methyl]phenyl]acetate

C21H27NO5S — CID 57018824

IUPACmethyl 2-[3-[[methylsulfonyl-[(4-propan-2-yloxyphenyl)methyl]amino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(CN(Cc2ccc(OC(C)C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C21H27NO5S/c1-16(2)27-20-10-8-17(9-11-20)14-22(28(4,24)25)15-19-7-5-6-18(12-19)13-21(23)26-3/h5-12,16H,13-15H2,1-4H3
InChIKeyHUURSDNASSWLMK-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.15
Rot. Bonds9

About methyl 2-[3-[[methylsulfonyl-[(4-propan-2-yloxyphenyl)methyl]amino]methyl]phenyl]acetate

methyl 2-[3-[[methylsulfonyl-[(4-propan-2-yloxyphenyl)methyl]amino]methyl]phenyl]acetate (PubChem CID 57018824) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is methyl 2-[3-[[methylsulfonyl-[(4-propan-2-yloxyphenyl)methyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[methylsulfonyl-[(4-propan-2-yloxyphenyl)methyl]amino]methyl]phenyl]acetate
PubChem CID57018824
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Namemethyl 2-[3-[[methylsulfonyl-[(4-propan-2-yloxyphenyl)methyl]amino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(CN(Cc2ccc(OC(C)C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C21H27NO5S/c1-16(2)27-20-10-8-17(9-11-20)14-22(28(4,24)25)15-19-7-5-6-18(12-19)13-21(23)26-3/h5-12,16H,13-15H2,1-4H3
InChIKeyHUURSDNASSWLMK-UHFFFAOYSA-N
XLogP3.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl(methylsulfonyl)amino]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 100751066
methyl 2-[3-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]phenyl]acetate
CID 54185984
3-[3-[[methylsulfonyl-[(4-phenoxyphenyl)methyl]amino]methyl]phenyl]propanoic acid
CID 18376114
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
methyl 2-(2-ethyl-4-propan-2-yloxyphenyl)acetate
CID 82552006
2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid
CID 24761777
N-benzyl-N-[(4-phenoxyphenyl)methyl]methanesulfonamide
CID 57267401
2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid
CID 87853811
propan-2-yl 2-(4-propan-2-yloxyphenyl)acetate
CID 16637947
methyl 2-[3-(methoxymethyl)phenyl]acetate
CID 131730198
methyl 2-[3-[[(4-butylphenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]acetate
CID 54262180
methyl 2-(3-propylphenyl)acetate
CID 89333992

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[methylsulfonyl-[(4-propan-2-yloxyphenyl)methyl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[methylsulfonyl-[(4-propan-2-yloxyphenyl)methyl]amino]methyl]phenyl]acetate (CID 57018824) is methyl 2-[3-[[methylsulfonyl-[(4-propan-2-yloxyphenyl)methyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[methylsulfonyl-[(4-propan-2-yloxyphenyl)methyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[methylsulfonyl-[(4-propan-2-yloxyphenyl)methyl]amino]methyl]phenyl]acetate is COC(=O)Cc1cccc(CN(Cc2ccc(OC(C)C)cc2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 2-[3-[[methylsulfonyl-[(4-propan-2-yloxyphenyl)methyl]amino]methyl]phenyl]acetate?
The InChIKey is HUURSDNASSWLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-16(2)27-20-10-8-17(9-11-20)14-22(28(4,24)25)15-19-7-5-6-18(12-19)13-21(23)26-3/h5-12,16H,13-15H2,1-4H3.
What are the key properties of methyl 2-[3-[[methylsulfonyl-[(4-propan-2-yloxyphenyl)methyl]amino]methyl]phenyl]acetate?
methyl 2-[3-[[methylsulfonyl-[(4-propan-2-yloxyphenyl)methyl]amino]methyl]phenyl]acetate has a molecular weight of 405.52 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[methylsulfonyl-[(4-propan-2-yloxyphenyl)methyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 57018824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).