4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[2-(dimethylamino)ethyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide

C24H30ClFN4O4S2 — CID 69219905

IUPAC4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[2-(dimethylamino)ethyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
SMILESC/C(=C/S(=O)(=O)N(CCN(C)C)[C@H]1CCN(c2ccc(C(=O)N(C)C)cc2F)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C24H30ClFN4O4S2/c1-16(21-8-9-22(25)35-21)15-36(33,34)30(13-12-27(2)3)20-10-11-29(24(20)32)19-7-6-17(14-18(19)26)23(31)28(4)5/h6-9,14-15,20H,10-13H2,1-5H3/b16-15-/t20-/m0/s1
InChIKeyPDFXRHNKRATJSR-IBIZNAIESA-N
MW557.11 g/mol
LogP3.60
Rot. Bonds9

About 4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[2-(dimethylamino)ethyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide

4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[2-(dimethylamino)ethyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide (PubChem CID 69219905) has the molecular formula C24H30ClFN4O4S2 and a molecular weight of 557.11 g/mol. Its IUPAC name is 4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[2-(dimethylamino)ethyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[2-(dimethylamino)ethyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
PubChem CID69219905
Molecular FormulaC24H30ClFN4O4S2
Molecular Weight557.11 g/mol
Exact Mass556.14
IUPAC Name4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[2-(dimethylamino)ethyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
SMILESC/C(=C/S(=O)(=O)N(CCN(C)C)[C@H]1CCN(c2ccc(C(=O)N(C)C)cc2F)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C24H30ClFN4O4S2/c1-16(21-8-9-22(25)35-21)15-36(33,34)30(13-12-27(2)3)20-10-11-29(24(20)32)19-7-6-17(14-18(19)26)23(31)28(4)5/h6-9,14-15,20H,10-13H2,1-5H3/b16-15-/t20-/m0/s1
InChIKeyPDFXRHNKRATJSR-IBIZNAIESA-N
XLogP3.60
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.11
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3S)-3-[(3-aminopyrazin-2-yl)methyl-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
CID 69219592
4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-cyclopentylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
CID 69217340
4-[3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid
CID 11712273
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-pyridin-3-ylethyl)benzamide
CID 126962513
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-phenylethyl)benzamide
CID 126962484
4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11284322
N-(2-amino-2-oxoethyl)-4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methylbenzamide
CID 126962494
(E)-N-[1-(4-acetyl-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide
CID 21114336
4-[4-[2-(5-chlorothiophen-2-yl)propylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N,N-dimethylbenzamide
CID 91506939
(2-amino-2-oxoethyl)-[[1-[4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl]-dimethylazanium
CID 173209073
[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]amino] formate
CID 87827556
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide
CID 21114283

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[2-(dimethylamino)ethyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[2-(dimethylamino)ethyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide (CID 69219905) is 4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[2-(dimethylamino)ethyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[2-(dimethylamino)ethyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[2-(dimethylamino)ethyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide is C/C(=C/S(=O)(=O)N(CCN(C)C)[C@H]1CCN(c2ccc(C(=O)N(C)C)cc2F)C1=O)c1ccc(Cl)s1.
What is the InChIKey of 4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[2-(dimethylamino)ethyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?
The InChIKey is PDFXRHNKRATJSR-IBIZNAIESA-N. The full InChI is InChI=1S/C24H30ClFN4O4S2/c1-16(21-8-9-22(25)35-21)15-36(33,34)30(13-12-27(2)3)20-10-11-29(24(20)32)19-7-6-17(14-18(19)26)23(31)28(4)5/h6-9,14-15,20H,10-13H2,1-5H3/b16-15-/t20-/m0/s1.
What are the key properties of 4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[2-(dimethylamino)ethyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?
4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[2-(dimethylamino)ethyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide has a molecular weight of 557.11 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[2-(dimethylamino)ethyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 69219905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).