dimethyl 2-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,4-dicarboxylate

C21H24N2O8S — CID 133164924

IUPACdimethyl 2-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C21H24N2O8S/c1-13(31-16-9-7-15(8-10-16)23(2)32(5,27)28)19(24)22-18-12-14(20(25)29-3)6-11-17(18)21(26)30-4/h6-13H,1-5H3,(H,22,24)
InChIKeyPVTITXYNPCGKHF-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.06
Rot. Bonds8

About dimethyl 2-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,4-dicarboxylate

dimethyl 2-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,4-dicarboxylate (PubChem CID 133164924) has the molecular formula C21H24N2O8S and a molecular weight of 464.50 g/mol. Its IUPAC name is dimethyl 2-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,4-dicarboxylate
PubChem CID133164924
Molecular FormulaC21H24N2O8S
Molecular Weight464.50 g/mol
Exact Mass464.13
IUPAC Namedimethyl 2-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C21H24N2O8S/c1-13(31-16-9-7-15(8-10-16)23(2)32(5,27)28)19(24)22-18-12-14(20(25)29-3)6-11-17(18)21(26)30-4/h6-13H,1-5H3,(H,22,24)
InChIKeyPVTITXYNPCGKHF-UHFFFAOYSA-N
XLogP2.06
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-chloro-3-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzoate
CID 133262134
dimethyl 5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,3-dicarboxylate
CID 133186767
dimethyl 2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzene-1,4-dicarboxylate
CID 100593851
N-(5-chloro-2-methylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 133162812
N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 56923083
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-propan-2-yloxyphenyl)propanamide
CID 100627834
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-propan-2-ylpropanamide
CID 95397516
N-(3-methoxyphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 133200135
(2R)-N-(3,4-dimethylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100576280
N-(3-chloro-2-methylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 133228883
(2S)-N-(2,6-diethylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100754867
N-(3,4-difluorophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 133184624

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,4-dicarboxylate (CID 133164924) is dimethyl 2-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c1.
What is the InChIKey of dimethyl 2-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,4-dicarboxylate?
The InChIKey is PVTITXYNPCGKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O8S/c1-13(31-16-9-7-15(8-10-16)23(2)32(5,27)28)19(24)22-18-12-14(20(25)29-3)6-11-17(18)21(26)30-4/h6-13H,1-5H3,(H,22,24).
What are the key properties of dimethyl 2-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,4-dicarboxylate?
dimethyl 2-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,4-dicarboxylate has a molecular weight of 464.50 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 133164924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).