ethyl 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzoate

C21H26N2O6S — CID 100764730

IUPACethyl 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H26N2O6S/c1-5-19(29-18-13-11-17(12-14-18)23(3)30(4,26)27)20(24)22-16-9-7-15(8-10-16)21(25)28-6-2/h7-14,19H,5-6H2,1-4H3,(H,22,24)/t19-/m0/s1
InChIKeyGIKFDKQRPVBRNO-IBGZPJMESA-N
MW434.51 g/mol
LogP3.06
Rot. Bonds9

About ethyl 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzoate

ethyl 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzoate (PubChem CID 100764730) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzoate
PubChem CID100764730
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Nameethyl 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H26N2O6S/c1-5-19(29-18-13-11-17(12-14-18)23(3)30(4,26)27)20(24)22-16-9-7-15(8-10-16)21(25)28-6-2/h7-14,19H,5-6H2,1-4H3,(H,22,24)/t19-/m0/s1
InChIKeyGIKFDKQRPVBRNO-IBGZPJMESA-N
XLogP3.06
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzoate with MolForge

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Related Compounds

4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzamide
CID 100769036
N-(4-ethylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133160487
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-propan-2-yloxyphenyl)butanamide
CID 133161996
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-prop-2-enoxyphenyl)butanamide
CID 100720771
(2R)-N-(4-bromo-3-methylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100643823
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100545596
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100766309
2-(4-ethylphenoxy)-N-[3-[methyl(methylsulfonyl)amino]phenyl]butanamide
CID 132659215
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-prop-2-enylbutanamide
CID 133167568
N-(2-fluorophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133162052
N-butyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210421
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid
CID 95795032

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzoate (CID 100764730) is ethyl 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of ethyl 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzoate?
The InChIKey is GIKFDKQRPVBRNO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-5-19(29-18-13-11-17(12-14-18)23(3)30(4,26)27)20(24)22-16-9-7-15(8-10-16)21(25)28-6-2/h7-14,19H,5-6H2,1-4H3,(H,22,24)/t19-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzoate?
ethyl 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzoate has a molecular weight of 434.51 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzoate is sourced from PubChem (CID 100764730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).