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

C25H29ClFN3O4S2 — CID 69217340

IUPAC4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-cyclopentylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
SMILESC/C(=C/S(=O)(=O)N(C1CCCC1)[C@H]1CCN(c2ccc(C(=O)N(C)C)cc2F)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C25H29ClFN3O4S2/c1-16(22-10-11-23(26)35-22)15-36(33,34)30(18-6-4-5-7-18)21-12-13-29(25(21)32)20-9-8-17(14-19(20)27)24(31)28(2)3/h8-11,14-15,18,21H,4-7,12-13H2,1-3H3/b16-15-/t21-/m0/s1
InChIKeyLXDQDNYQBLWSNX-QZJMSCLXSA-N
MW554.11 g/mol
LogP4.98
Rot. Bonds7

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

4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-cyclopentylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide (PubChem CID 69217340) has the molecular formula C25H29ClFN3O4S2 and a molecular weight of 554.11 g/mol. Its IUPAC name is 4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-cyclopentylamino]-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-cyclopentylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
PubChem CID69217340
Molecular FormulaC25H29ClFN3O4S2
Molecular Weight554.11 g/mol
Exact Mass553.13
IUPAC Name4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-cyclopentylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
SMILESC/C(=C/S(=O)(=O)N(C1CCCC1)[C@H]1CCN(c2ccc(C(=O)N(C)C)cc2F)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C25H29ClFN3O4S2/c1-16(22-10-11-23(26)35-22)15-36(33,34)30(18-6-4-5-7-18)21-12-13-29(25(21)32)20-9-8-17(14-19(20)27)24(31)28(2)3/h8-11,14-15,18,21H,4-7,12-13H2,1-3H3/b16-15-/t21-/m0/s1
InChIKeyLXDQDNYQBLWSNX-QZJMSCLXSA-N
XLogP4.98
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.11
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-cyclopentylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide with MolForge

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Related Compounds

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
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-[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
(E)-N-[1-(4-acetyl-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide
CID 21114336
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
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
[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]amino] formate
CID 87827556
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
benzyl 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate
CID 58957175

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-cyclopentylamino]-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-cyclopentylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide (CID 69217340) is 4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-cyclopentylamino]-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-cyclopentylamino]-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-cyclopentylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide is C/C(=C/S(=O)(=O)N(C1CCCC1)[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-cyclopentylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?
The InChIKey is LXDQDNYQBLWSNX-QZJMSCLXSA-N. The full InChI is InChI=1S/C25H29ClFN3O4S2/c1-16(22-10-11-23(26)35-22)15-36(33,34)30(18-6-4-5-7-18)21-12-13-29(25(21)32)20-9-8-17(14-19(20)27)24(31)28(2)3/h8-11,14-15,18,21H,4-7,12-13H2,1-3H3/b16-15-/t21-/m0/s1.
What are the key properties of 4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-cyclopentylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?
4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-cyclopentylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide has a molecular weight of 554.11 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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-cyclopentylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 69217340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).