(E)-2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide

C21H24ClF2N3O3S2 — CID 21114283

IUPAC(E)-2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide
SMILESC/C(=C\S(=O)(=O)NC1CCN(c2c(F)cc(C(C)N(C)C)cc2F)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C21H24ClF2N3O3S2/c1-12(18-5-6-19(22)31-18)11-32(29,30)25-17-7-8-27(21(17)28)20-15(23)9-14(10-16(20)24)13(2)26(3)4/h5-6,9-11,13,17,25H,7-8H2,1-4H3/b12-11+
InChIKeyKPLIHCMFHWMUMB-VAWYXSNFSA-N
MW504.02 g/mol
LogP4.39
Rot. Bonds7

About (E)-2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide

(E)-2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide (PubChem CID 21114283) has the molecular formula C21H24ClF2N3O3S2 and a molecular weight of 504.02 g/mol. Its IUPAC name is (E)-2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide.

Molecular Properties

Compound Name(E)-2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide
PubChem CID21114283
Molecular FormulaC21H24ClF2N3O3S2
Molecular Weight504.02 g/mol
Exact Mass503.09
IUPAC Name(E)-2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide
SMILESC/C(=C\S(=O)(=O)NC1CCN(c2c(F)cc(C(C)N(C)C)cc2F)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C21H24ClF2N3O3S2/c1-12(18-5-6-19(22)31-18)11-32(29,30)25-17-7-8-27(21(17)28)20-15(23)9-14(10-16(20)24)13(2)26(3)4/h5-6,9-11,13,17,25H,7-8H2,1-4H3/b12-11+
InChIKeyKPLIHCMFHWMUMB-VAWYXSNFSA-N
XLogP4.39
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.02
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 69422724
(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)-N-[1-[(2S)-3-[2-[(3-fluoropyrrolidin-1-yl)methyl]imidazol-1-yl]butan-2-yl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide
CID 142974596
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(1-morpholin-4-ylethyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 11295256
(E)-N-[1-(4-acetyl-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide
CID 21114336
2-(5-chlorothiophen-2-yl)-N-[1-[4-[2-(dimethylamino)propan-2-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 69422669
2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide
CID 91091347
2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 69422663
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-[(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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide?
The IUPAC name of (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) is (E)-2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide.
What is the SMILES notation for (E)-2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide?
The canonical SMILES for (E)-2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide is C/C(=C\S(=O)(=O)NC1CCN(c2c(F)cc(C(C)N(C)C)cc2F)C1=O)c1ccc(Cl)s1.
What is the InChIKey of (E)-2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide?
The InChIKey is KPLIHCMFHWMUMB-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H24ClF2N3O3S2/c1-12(18-5-6-19(22)31-18)11-32(29,30)25-17-7-8-27(21(17)28)20-15(23)9-14(10-16(20)24)13(2)26(3)4/h5-6,9-11,13,17,25H,7-8H2,1-4H3/b12-11+.
What are the key properties of (E)-2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide?
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide has a molecular weight of 504.02 g/mol, XLogP of 4.39, 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-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide is sourced from PubChem (CID 21114283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).