1-(benzenesulfonyl)-4-[2-(2,3-difluorophenyl)-2-oxoethyl]-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide

C24H22F2N2O5S — CID 91575770

IUPAC1-(benzenesulfonyl)-4-[2-(2,3-difluorophenyl)-2-oxoethyl]-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Cc1cc(C(=O)NCC2CCCO2)n(S(=O)(=O)c2ccccc2)c1)c1cccc(F)c1F
InChIInChI=1S/C24H22F2N2O5S/c25-20-10-4-9-19(23(20)26)22(29)13-16-12-21(24(30)27-14-17-6-5-11-33-17)28(15-16)34(31,32)18-7-2-1-3-8-18/h1-4,7-10,12,15,17H,5-6,11,13-14H2,(H,27,30)
InChIKeyJOCQPGICXMNUKJ-UHFFFAOYSA-N
MW488.51 g/mol
LogP3.34
Rot. Bonds8

About 1-(benzenesulfonyl)-4-[2-(2,3-difluorophenyl)-2-oxoethyl]-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide

1-(benzenesulfonyl)-4-[2-(2,3-difluorophenyl)-2-oxoethyl]-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide (PubChem CID 91575770) has the molecular formula C24H22F2N2O5S and a molecular weight of 488.51 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[2-(2,3-difluorophenyl)-2-oxoethyl]-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[2-(2,3-difluorophenyl)-2-oxoethyl]-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide
PubChem CID91575770
Molecular FormulaC24H22F2N2O5S
Molecular Weight488.51 g/mol
Exact Mass488.12
IUPAC Name1-(benzenesulfonyl)-4-[2-(2,3-difluorophenyl)-2-oxoethyl]-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Cc1cc(C(=O)NCC2CCCO2)n(S(=O)(=O)c2ccccc2)c1)c1cccc(F)c1F
InChIInChI=1S/C24H22F2N2O5S/c25-20-10-4-9-19(23(20)26)22(29)13-16-12-21(24(30)27-14-17-6-5-11-33-17)28(15-16)34(31,32)18-7-2-1-3-8-18/h1-4,7-10,12,15,17H,5-6,11,13-14H2,(H,27,30)
InChIKeyJOCQPGICXMNUKJ-UHFFFAOYSA-N
XLogP3.34
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[2-(2,3-difluorophenyl)-2-oxoethyl]-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-4-[2-(2,3-difluorophenyl)-2-oxoethyl]-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide (CID 91575770) is 1-(benzenesulfonyl)-4-[2-(2,3-difluorophenyl)-2-oxoethyl]-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[2-(2,3-difluorophenyl)-2-oxoethyl]-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-4-[2-(2,3-difluorophenyl)-2-oxoethyl]-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide is O=C(Cc1cc(C(=O)NCC2CCCO2)n(S(=O)(=O)c2ccccc2)c1)c1cccc(F)c1F.
What is the InChIKey of 1-(benzenesulfonyl)-4-[2-(2,3-difluorophenyl)-2-oxoethyl]-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is JOCQPGICXMNUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O5S/c25-20-10-4-9-19(23(20)26)22(29)13-16-12-21(24(30)27-14-17-6-5-11-33-17)28(15-16)34(31,32)18-7-2-1-3-8-18/h1-4,7-10,12,15,17H,5-6,11,13-14H2,(H,27,30).
What are the key properties of 1-(benzenesulfonyl)-4-[2-(2,3-difluorophenyl)-2-oxoethyl]-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide?
1-(benzenesulfonyl)-4-[2-(2,3-difluorophenyl)-2-oxoethyl]-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 488.51 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[2-(2,3-difluorophenyl)-2-oxoethyl]-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 91575770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).