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

C22H25ClFN3O5S2 — CID 126962507

IUPAC4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C(\C)c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C22H25ClFN3O5S2/c1-14(19-6-7-20(23)33-19)13-34(30,31)25-17-8-9-27(22(17)29)18-5-4-15(12-16(18)24)21(28)26(2)10-11-32-3/h4-7,12-13,17,25H,8-11H2,1-3H3/b14-13+/t17-/m0/s1
InChIKeyIXBDHWHQAJDEAU-CLVCIHKQSA-N
MW530.04 g/mol
LogP3.34
Rot. Bonds9

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

4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide (PubChem CID 126962507) has the molecular formula C22H25ClFN3O5S2 and a molecular weight of 530.04 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-(2-methoxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
PubChem CID126962507
Molecular FormulaC22H25ClFN3O5S2
Molecular Weight530.04 g/mol
Exact Mass529.09
IUPAC Name4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C(\C)c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C22H25ClFN3O5S2/c1-14(19-6-7-20(23)33-19)13-34(30,31)25-17-8-9-27(22(17)29)18-5-4-15(12-16(18)24)21(28)26(2)10-11-32-3/h4-7,12-13,17,25H,8-11H2,1-3H3/b14-13+/t17-/m0/s1
InChIKeyIXBDHWHQAJDEAU-CLVCIHKQSA-N
XLogP3.34
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.04
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(2-methoxyethyl)-N-methylbenzamide?
The IUPAC name of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide (CID 126962507) is 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide.
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-(2-methoxyethyl)-N-methylbenzamide?
The canonical SMILES for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide is COCCN(C)C(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C(\C)c3ccc(Cl)s3)C2=O)c(F)c1.
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-(2-methoxyethyl)-N-methylbenzamide?
The InChIKey is IXBDHWHQAJDEAU-CLVCIHKQSA-N. The full InChI is InChI=1S/C22H25ClFN3O5S2/c1-14(19-6-7-20(23)33-19)13-34(30,31)25-17-8-9-27(22(17)29)18-5-4-15(12-16(18)24)21(28)26(2)10-11-32-3/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-(2-methoxyethyl)-N-methylbenzamide?
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide has a molecular weight of 530.04 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-methoxyethyl)-N-methylbenzamide is sourced from PubChem (CID 126962507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).