(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide

C22H20ClN3O5S3 — CID 52940898

IUPAC(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1
InChIInChI=1S/C22H20ClN3O5S3/c1-33(28,29)19-5-3-2-4-17(19)15-6-9-21(24-14-15)26-12-10-18(22(26)27)25-34(30,31)13-11-16-7-8-20(23)32-16/h2-9,11,13-14,18,25H,10,12H2,1H3/b13-11+/t18-/m0/s1
InChIKeyDOQDNPCVZCNUQZ-YLZCUGDYSA-N
MW538.07 g/mol
LogP3.56
Rot. Bonds7

About (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide

(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide (PubChem CID 52940898) has the molecular formula C22H20ClN3O5S3 and a molecular weight of 538.07 g/mol. Its IUPAC name is (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
PubChem CID52940898
Molecular FormulaC22H20ClN3O5S3
Molecular Weight538.07 g/mol
Exact Mass537.03
IUPAC Name(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1
InChIInChI=1S/C22H20ClN3O5S3/c1-33(28,29)19-5-3-2-4-17(19)15-6-9-21(24-14-15)26-12-10-18(22(26)27)25-34(30,31)13-11-16-7-8-20(23)32-16/h2-9,11,13-14,18,25H,10,12H2,1H3/b13-11+/t18-/m0/s1
InChIKeyDOQDNPCVZCNUQZ-YLZCUGDYSA-N
XLogP3.56
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.07
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide (CID 52940898) is (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide.
What is the SMILES notation for (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The canonical SMILES for (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide is CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1.
What is the InChIKey of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The InChIKey is DOQDNPCVZCNUQZ-YLZCUGDYSA-N. The full InChI is InChI=1S/C22H20ClN3O5S3/c1-33(28,29)19-5-3-2-4-17(19)15-6-9-21(24-14-15)26-12-10-18(22(26)27)25-34(30,31)13-11-16-7-8-20(23)32-16/h2-9,11,13-14,18,25H,10,12H2,1H3/b13-11+/t18-/m0/s1.
What are the key properties of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide has a molecular weight of 538.07 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 52940898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).