4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzamide

C22H25ClFN3O6S3 — CID 126962506

IUPAC4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzamide
SMILESC/C(=C\S(=O)(=O)N[C@H]1CCN(c2ccc(C(=O)N(C)CCS(C)(=O)=O)cc2F)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C22H25ClFN3O6S3/c1-14(19-6-7-20(23)34-19)13-36(32,33)25-17-8-9-27(22(17)29)18-5-4-15(12-16(18)24)21(28)26(2)10-11-35(3,30)31/h4-7,12-13,17,25H,8-11H2,1-3H3/b14-13+/t17-/m0/s1
InChIKeyFNEDWSNGTJAKSZ-CLVCIHKQSA-N
MW578.11 g/mol
LogP2.74
Rot. Bonds9

About 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzamide

4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzamide (PubChem CID 126962506) has the molecular formula C22H25ClFN3O6S3 and a molecular weight of 578.11 g/mol. Its IUPAC name is 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzamide.

Molecular Properties

Compound Name4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzamide
PubChem CID126962506
Molecular FormulaC22H25ClFN3O6S3
Molecular Weight578.11 g/mol
Exact Mass577.06
IUPAC Name4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzamide
SMILESC/C(=C\S(=O)(=O)N[C@H]1CCN(c2ccc(C(=O)N(C)CCS(C)(=O)=O)cc2F)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C22H25ClFN3O6S3/c1-14(19-6-7-20(23)34-19)13-36(32,33)25-17-8-9-27(22(17)29)18-5-4-15(12-16(18)24)21(28)26(2)10-11-35(3,30)31/h4-7,12-13,17,25H,8-11H2,1-3H3/b14-13+/t17-/m0/s1
InChIKeyFNEDWSNGTJAKSZ-CLVCIHKQSA-N
XLogP2.74
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.11
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzamide?
The IUPAC name of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzamide (CID 126962506) is 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzamide.
What is the SMILES notation for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzamide?
The canonical SMILES for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzamide is C/C(=C\S(=O)(=O)N[C@H]1CCN(c2ccc(C(=O)N(C)CCS(C)(=O)=O)cc2F)C1=O)c1ccc(Cl)s1.
What is the InChIKey of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzamide?
The InChIKey is FNEDWSNGTJAKSZ-CLVCIHKQSA-N. The full InChI is InChI=1S/C22H25ClFN3O6S3/c1-14(19-6-7-20(23)34-19)13-36(32,33)25-17-8-9-27(22(17)29)18-5-4-15(12-16(18)24)21(28)26(2)10-11-35(3,30)31/h4-7,12-13,17,25H,8-11H2,1-3H3/b14-13+/t17-/m0/s1.
What are the key properties of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzamide?
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzamide has a molecular weight of 578.11 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzamide is sourced from PubChem (CID 126962506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).