ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate

C26H34N2O6S2 — CID 139339005

IUPACethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CN(S(N)(=O)=O)C[C@@H]2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C26H34N2O6S2/c1-7-33-25(30)26(4,5)34-24-16(2)12-19(13-17(24)3)21-14-28(36(27,31)32)15-22(21)23(29)18-8-10-20(35-6)11-9-18/h8-13,21-22H,7,14-15H2,1-6H3,(H2,27,31,32)/t21-,22+/m1/s1
InChIKeyQPONDKOFQMDQBG-YADHBBJMSA-N
MW534.70 g/mol
LogP3.85
Rot. Bonds9

About ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate

ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate (PubChem CID 139339005) has the molecular formula C26H34N2O6S2 and a molecular weight of 534.70 g/mol. Its IUPAC name is ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate
PubChem CID139339005
Molecular FormulaC26H34N2O6S2
Molecular Weight534.70 g/mol
Exact Mass534.19
IUPAC Nameethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CN(S(N)(=O)=O)C[C@@H]2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C26H34N2O6S2/c1-7-33-25(30)26(4,5)34-24-16(2)12-19(13-17(24)3)21-14-28(36(27,31)32)15-22(21)23(29)18-8-10-20(35-6)11-9-18/h8-13,21-22H,7,14-15H2,1-6H3,(H2,27,31,32)/t21-,22+/m1/s1
InChIKeyQPONDKOFQMDQBG-YADHBBJMSA-N
XLogP3.85
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate (CID 139339005) is ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CN(S(N)(=O)=O)C[C@@H]2C(=O)c2ccc(SC)cc2)cc1C.
What is the InChIKey of ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate?
The InChIKey is QPONDKOFQMDQBG-YADHBBJMSA-N. The full InChI is InChI=1S/C26H34N2O6S2/c1-7-33-25(30)26(4,5)34-24-16(2)12-19(13-17(24)3)21-14-28(36(27,31)32)15-22(21)23(29)18-8-10-20(35-6)11-9-18/h8-13,21-22H,7,14-15H2,1-6H3,(H2,27,31,32)/t21-,22+/m1/s1.
What are the key properties of ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate?
ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate has a molecular weight of 534.70 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 139339005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).