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[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate

C21H25NO7S — CID 55357203

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OC(C)C(=O)c2ccc(NS(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C21H25NO7S/c1-14(21(24)16-7-9-17(10-8-16)22-30(4,25)26)29-20(23)12-6-15-5-11-18(27-2)19(13-15)28-3/h5,7-11,13-14,22H,6,12H2,1-4H3
InChIKeyXVPRFLWQLUCNAF-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.82
Rot. Bonds10

About [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate

[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 55357203) has the molecular formula C21H25NO7S and a molecular weight of 435.50 g/mol. Its IUPAC name is [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
PubChem CID55357203
Molecular FormulaC21H25NO7S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC Name[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OC(C)C(=O)c2ccc(NS(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C21H25NO7S/c1-14(21(24)16-7-9-17(10-8-16)22-30(4,25)26)29-20(23)12-6-15-5-11-18(27-2)19(13-15)28-3/h5,7-11,13-14,22H,6,12H2,1-4H3
InChIKeyXVPRFLWQLUCNAF-UHFFFAOYSA-N
XLogP2.82
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate (CID 55357203) is [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate is COc1ccc(CCC(=O)OC(C)C(=O)c2ccc(NS(C)(=O)=O)cc2)cc1OC.
What is the InChIKey of [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is XVPRFLWQLUCNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7S/c1-14(21(24)16-7-9-17(10-8-16)22-30(4,25)26)29-20(23)12-6-15-5-11-18(27-2)19(13-15)28-3/h5,7-11,13-14,22H,6,12H2,1-4H3.
What are the key properties of [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate?
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 435.50 g/mol, XLogP of 2.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 55357203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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