[2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate

C26H35FN2O5S — CID 24768193

IUPAC[2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate
SMILESCc1ccc(CC(CNC(=O)Cc2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C26H35FN2O5S/c1-17-7-8-19(11-18(17)2)12-21(16-34-25(31)26(3,4)5)15-28-24(30)14-20-9-10-23(22(27)13-20)29-35(6,32)33/h7-11,13,21,29H,12,14-16H2,1-6H3,(H,28,30)
InChIKeyRMOKHHQCLRLRLE-UHFFFAOYSA-N
MW506.64 g/mol
LogP3.92
Rot. Bonds10

About [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate

[2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate (PubChem CID 24768193) has the molecular formula C26H35FN2O5S and a molecular weight of 506.64 g/mol. Its IUPAC name is [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate
PubChem CID24768193
Molecular FormulaC26H35FN2O5S
Molecular Weight506.64 g/mol
Exact Mass506.23
IUPAC Name[2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate
SMILESCc1ccc(CC(CNC(=O)Cc2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C26H35FN2O5S/c1-17-7-8-19(11-18(17)2)12-21(16-34-25(31)26(3,4)5)15-28-24(30)14-20-9-10-23(22(27)13-20)29-35(6,32)33/h7-11,13,21,29H,12,14-16H2,1-6H3,(H,28,30)
InChIKeyRMOKHHQCLRLRLE-UHFFFAOYSA-N
XLogP3.92
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate (CID 24768193) is [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate is Cc1ccc(CC(CNC(=O)Cc2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C.
What is the InChIKey of [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate?
The InChIKey is RMOKHHQCLRLRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O5S/c1-17-7-8-19(11-18(17)2)12-21(16-34-25(31)26(3,4)5)15-28-24(30)14-20-9-10-23(22(27)13-20)29-35(6,32)33/h7-11,13,21,29H,12,14-16H2,1-6H3,(H,28,30).
What are the key properties of [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate?
[2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate has a molecular weight of 506.64 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 24768193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).