(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[(1R)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide

C20H23ClFN3O3S2 — CID 11178928

IUPAC(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[(1R)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
SMILESC[C@H](c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)N(C)C
InChIInChI=1S/C20H23ClFN3O3S2/c1-13(24(2)3)14-4-6-18(16(22)12-14)25-10-8-17(20(25)26)23-30(27,28)11-9-15-5-7-19(21)29-15/h4-7,9,11-13,17,23H,8,10H2,1-3H3/b11-9+/t13-,17+/m1/s1
InChIKeyAFDHTIFDRFSZDA-IUJLQVPDSA-N
MW472.01 g/mol
LogP3.86
Rot. Bonds7

About (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[(1R)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide

(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[(1R)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide (PubChem CID 11178928) has the molecular formula C20H23ClFN3O3S2 and a molecular weight of 472.01 g/mol. Its IUPAC name is (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[(1R)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[(1R)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
PubChem CID11178928
Molecular FormulaC20H23ClFN3O3S2
Molecular Weight472.01 g/mol
Exact Mass471.09
IUPAC Name(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[(1R)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
SMILESC[C@H](c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)N(C)C
InChIInChI=1S/C20H23ClFN3O3S2/c1-13(24(2)3)14-4-6-18(16(22)12-14)25-10-8-17(20(25)26)23-30(27,28)11-9-15-5-7-19(21)29-15/h4-7,9,11-13,17,23H,8,10H2,1-3H3/b11-9+/t13-,17+/m1/s1
InChIKeyAFDHTIFDRFSZDA-IUJLQVPDSA-N
XLogP3.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[(1R)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[(1R)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide (CID 11178928) is (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[(1R)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide.
What is the SMILES notation for (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[(1R)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The canonical SMILES for (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[(1R)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide is C[C@H](c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)N(C)C.
What is the InChIKey of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[(1R)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The InChIKey is AFDHTIFDRFSZDA-IUJLQVPDSA-N. The full InChI is InChI=1S/C20H23ClFN3O3S2/c1-13(24(2)3)14-4-6-18(16(22)12-14)25-10-8-17(20(25)26)23-30(27,28)11-9-15-5-7-19(21)29-15/h4-7,9,11-13,17,23H,8,10H2,1-3H3/b11-9+/t13-,17+/m1/s1.
What are the key properties of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[(1R)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[(1R)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide has a molecular weight of 472.01 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[(1R)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 11178928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).