(E)-N-(furan-2-ylmethyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2-phenylethenesulfonamide

C22H24N2O4S — CID 2565646

IUPAC(E)-N-(furan-2-ylmethyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2-phenylethenesulfonamide
SMILESCc1cc(C(=O)CN(Cc2ccco2)S(=O)(=O)/C=C/c2ccccc2)c(C)n1C
InChIInChI=1S/C22H24N2O4S/c1-17-14-21(18(2)23(17)3)22(25)16-24(15-20-10-7-12-28-20)29(26,27)13-11-19-8-5-4-6-9-19/h4-14H,15-16H2,1-3H3/b13-11+
InChIKeyXNKFNEGLCRKOCI-ACCUITESSA-N
MW412.51 g/mol
LogP3.92
Rot. Bonds8

About (E)-N-(furan-2-ylmethyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2-phenylethenesulfonamide

(E)-N-(furan-2-ylmethyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2-phenylethenesulfonamide (PubChem CID 2565646) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is (E)-N-(furan-2-ylmethyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-(furan-2-ylmethyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2-phenylethenesulfonamide
PubChem CID2565646
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name(E)-N-(furan-2-ylmethyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2-phenylethenesulfonamide
SMILESCc1cc(C(=O)CN(Cc2ccco2)S(=O)(=O)/C=C/c2ccccc2)c(C)n1C
InChIInChI=1S/C22H24N2O4S/c1-17-14-21(18(2)23(17)3)22(25)16-24(15-20-10-7-12-28-20)29(26,27)13-11-19-8-5-4-6-9-19/h4-14H,15-16H2,1-3H3/b13-11+
InChIKeyXNKFNEGLCRKOCI-ACCUITESSA-N
XLogP3.92
TPSA72.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(furan-2-ylmethyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-(furan-2-ylmethyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2-phenylethenesulfonamide (CID 2565646) is (E)-N-(furan-2-ylmethyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-(furan-2-ylmethyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-(furan-2-ylmethyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2-phenylethenesulfonamide is Cc1cc(C(=O)CN(Cc2ccco2)S(=O)(=O)/C=C/c2ccccc2)c(C)n1C.
What is the InChIKey of (E)-N-(furan-2-ylmethyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2-phenylethenesulfonamide?
The InChIKey is XNKFNEGLCRKOCI-ACCUITESSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-17-14-21(18(2)23(17)3)22(25)16-24(15-20-10-7-12-28-20)29(26,27)13-11-19-8-5-4-6-9-19/h4-14H,15-16H2,1-3H3/b13-11+.
What are the key properties of (E)-N-(furan-2-ylmethyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2-phenylethenesulfonamide?
(E)-N-(furan-2-ylmethyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2-phenylethenesulfonamide has a molecular weight of 412.51 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(furan-2-ylmethyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2-phenylethenesulfonamide is sourced from PubChem (CID 2565646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).