4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide

C24H25ClFN5O4S2 — CID 11455837

IUPAC4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide
SMILESCc1[nH]cnc1CCN(C)C(=O)c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C24H25ClFN5O4S2/c1-15-19(28-14-27-15)7-10-30(2)23(32)16-3-5-21(18(26)13-16)31-11-8-20(24(31)33)29-37(34,35)12-9-17-4-6-22(25)36-17/h3-6,9,12-14,20,29H,7-8,10-11H2,1-2H3,(H,27,28)/b12-9+
InChIKeyRJTVQXDFOITLQN-FMIVXFBMSA-N
MW566.08 g/mol
LogP3.58
Rot. Bonds9

About 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide

4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide (PubChem CID 11455837) has the molecular formula C24H25ClFN5O4S2 and a molecular weight of 566.08 g/mol. Its IUPAC name is 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide
PubChem CID11455837
Molecular FormulaC24H25ClFN5O4S2
Molecular Weight566.08 g/mol
Exact Mass565.10
IUPAC Name4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide
SMILESCc1[nH]cnc1CCN(C)C(=O)c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C24H25ClFN5O4S2/c1-15-19(28-14-27-15)7-10-30(2)23(32)16-3-5-21(18(26)13-16)31-11-8-20(24(31)33)29-37(34,35)12-9-17-4-6-22(25)36-17/h3-6,9,12-14,20,29H,7-8,10-11H2,1-2H3,(H,27,28)/b12-9+
InChIKeyRJTVQXDFOITLQN-FMIVXFBMSA-N
XLogP3.58
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.08
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide?
The IUPAC name of 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide (CID 11455837) is 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide?
The canonical SMILES for 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide is Cc1[nH]cnc1CCN(C)C(=O)c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1.
What is the InChIKey of 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide?
The InChIKey is RJTVQXDFOITLQN-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H25ClFN5O4S2/c1-15-19(28-14-27-15)7-10-30(2)23(32)16-3-5-21(18(26)13-16)31-11-8-20(24(31)33)29-37(34,35)12-9-17-4-6-22(25)36-17/h3-6,9,12-14,20,29H,7-8,10-11H2,1-2H3,(H,27,28)/b12-9+.
What are the key properties of 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide?
4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide has a molecular weight of 566.08 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 11455837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).