4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide

C22H26ClFN4O4S2 — CID 126962491

IUPAC4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide
SMILESCN(C)CCN(C)C(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C22H26ClFN4O4S2/c1-26(2)11-12-27(3)21(29)15-4-6-19(17(24)14-15)28-10-8-18(22(28)30)25-34(31,32)13-9-16-5-7-20(23)33-16/h4-7,9,13-14,18,25H,8,10-12H2,1-3H3/b13-9+/t18-/m0/s1
InChIKeyQNYRRKFWXWOLOT-FUNAXGEOSA-N
MW529.06 g/mol
LogP2.87
Rot. Bonds9

About 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide

4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide (PubChem CID 126962491) has the molecular formula C22H26ClFN4O4S2 and a molecular weight of 529.06 g/mol. Its IUPAC name is 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide
PubChem CID126962491
Molecular FormulaC22H26ClFN4O4S2
Molecular Weight529.06 g/mol
Exact Mass528.11
IUPAC Name4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide
SMILESCN(C)CCN(C)C(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C22H26ClFN4O4S2/c1-26(2)11-12-27(3)21(29)15-4-6-19(17(24)14-15)28-10-8-18(22(28)30)25-34(31,32)13-9-16-5-7-20(23)33-16/h4-7,9,13-14,18,25H,8,10-12H2,1-3H3/b13-9+/t18-/m0/s1
InChIKeyQNYRRKFWXWOLOT-FUNAXGEOSA-N
XLogP2.87
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.06
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide?
The IUPAC name of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide (CID 126962491) is 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide is CN(C)CCN(C)C(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1.
What is the InChIKey of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide?
The InChIKey is QNYRRKFWXWOLOT-FUNAXGEOSA-N. The full InChI is InChI=1S/C22H26ClFN4O4S2/c1-26(2)11-12-27(3)21(29)15-4-6-19(17(24)14-15)28-10-8-18(22(28)30)25-34(31,32)13-9-16-5-7-20(23)33-16/h4-7,9,13-14,18,25H,8,10-12H2,1-3H3/b13-9+/t18-/m0/s1.
What are the key properties of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide?
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide has a molecular weight of 529.06 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 126962491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).