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

C23H23ClFN5O4S2 — CID 11467005

IUPAC4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylbenzamide
SMILESCN(CCc1cnc[nH]1)C(=O)c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C23H23ClFN5O4S2/c1-29(9-6-16-13-26-14-27-16)22(31)15-2-4-20(18(25)12-15)30-10-7-19(23(30)32)28-36(33,34)11-8-17-3-5-21(24)35-17/h2-5,8,11-14,19,28H,6-7,9-10H2,1H3,(H,26,27)/b11-8+
InChIKeyNJEOFPIBRORNLV-DHZHZOJOSA-N
MW552.05 g/mol
LogP3.27
Rot. Bonds9

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

4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylbenzamide (PubChem CID 11467005) has the molecular formula C23H23ClFN5O4S2 and a molecular weight of 552.05 g/mol. Its IUPAC name is 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylbenzamide
PubChem CID11467005
Molecular FormulaC23H23ClFN5O4S2
Molecular Weight552.05 g/mol
Exact Mass551.09
IUPAC Name4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylbenzamide
SMILESCN(CCc1cnc[nH]1)C(=O)c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C23H23ClFN5O4S2/c1-29(9-6-16-13-26-14-27-16)22(31)15-2-4-20(18(25)12-15)30-10-7-19(23(30)32)28-36(33,34)11-8-17-3-5-21(24)35-17/h2-5,8,11-14,19,28H,6-7,9-10H2,1H3,(H,26,27)/b11-8+
InChIKeyNJEOFPIBRORNLV-DHZHZOJOSA-N
XLogP3.27
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.05
LogP ≤ 53.27
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-[2-(1H-imidazol-5-yl)ethyl]-N-methylbenzamide?
The IUPAC name of 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylbenzamide (CID 11467005) is 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylbenzamide.
What is the SMILES notation for 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylbenzamide?
The canonical SMILES for 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylbenzamide is CN(CCc1cnc[nH]1)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-[2-(1H-imidazol-5-yl)ethyl]-N-methylbenzamide?
The InChIKey is NJEOFPIBRORNLV-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H23ClFN5O4S2/c1-29(9-6-16-13-26-14-27-16)22(31)15-2-4-20(18(25)12-15)30-10-7-19(23(30)32)28-36(33,34)11-8-17-3-5-21(24)35-17/h2-5,8,11-14,19,28H,6-7,9-10H2,1H3,(H,26,27)/b11-8+.
What are the key properties of 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylbenzamide?
4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylbenzamide has a molecular weight of 552.05 g/mol, XLogP of 3.27, 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-[2-(1H-imidazol-5-yl)ethyl]-N-methylbenzamide is sourced from PubChem (CID 11467005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).