[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methanesulfonamido)benzoate

C21H26N2O6S — CID 4018594

IUPAC[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCc1cc(C(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)c(C)n1CC1CCCO1
InChIInChI=1S/C21H26N2O6S/c1-14-10-19(15(2)23(14)12-18-8-5-9-28-18)20(24)13-29-21(25)16-6-4-7-17(11-16)22-30(3,26)27/h4,6-7,10-11,18,22H,5,8-9,12-13H2,1-3H3
InChIKeyFATODYWLQRIVST-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.70
Rot. Bonds8

About [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methanesulfonamido)benzoate

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methanesulfonamido)benzoate (PubChem CID 4018594) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methanesulfonamido)benzoate
PubChem CID4018594
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCc1cc(C(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)c(C)n1CC1CCCO1
InChIInChI=1S/C21H26N2O6S/c1-14-10-19(15(2)23(14)12-18-8-5-9-28-18)20(24)13-29-21(25)16-6-4-7-17(11-16)22-30(3,26)27/h4,6-7,10-11,18,22H,5,8-9,12-13H2,1-3H3
InChIKeyFATODYWLQRIVST-UHFFFAOYSA-N
XLogP2.70
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methanesulfonamido)benzoate (CID 4018594) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methanesulfonamido)benzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methanesulfonamido)benzoate is Cc1cc(C(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)c(C)n1CC1CCCO1.
What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The InChIKey is FATODYWLQRIVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-14-10-19(15(2)23(14)12-18-8-5-9-28-18)20(24)13-29-21(25)16-6-4-7-17(11-16)22-30(3,26)27/h4,6-7,10-11,18,22H,5,8-9,12-13H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methanesulfonamido)benzoate has a molecular weight of 434.51 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 4018594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).