4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide

C26H26ClFN4O4S2 — CID 11215320

IUPAC4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
SMILESC/C(=C\S(=O)(=O)N(Cc1ccccn1)[C@H]1CCN(c2ccc(C(=O)N(C)C)cc2F)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C26H26ClFN4O4S2/c1-17(23-9-10-24(27)37-23)16-38(35,36)32(15-19-6-4-5-12-29-19)22-11-13-31(26(22)34)21-8-7-18(14-20(21)28)25(33)30(2)3/h4-10,12,14,16,22H,11,13,15H2,1-3H3/b17-16+/t22-/m0/s1
InChIKeyXIEJZKJXYCREIR-QWYDYZLZSA-N
MW577.10 g/mol
LogP4.64
Rot. Bonds8

About 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide

4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide (PubChem CID 11215320) has the molecular formula C26H26ClFN4O4S2 and a molecular weight of 577.10 g/mol. Its IUPAC name is 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
PubChem CID11215320
Molecular FormulaC26H26ClFN4O4S2
Molecular Weight577.10 g/mol
Exact Mass576.11
IUPAC Name4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
SMILESC/C(=C\S(=O)(=O)N(Cc1ccccn1)[C@H]1CCN(c2ccc(C(=O)N(C)C)cc2F)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C26H26ClFN4O4S2/c1-17(23-9-10-24(27)37-23)16-38(35,36)32(15-19-6-4-5-12-29-19)22-11-13-31(26(22)34)21-8-7-18(14-20(21)28)25(33)30(2)3/h4-10,12,14,16,22H,11,13,15H2,1-3H3/b17-16+/t22-/m0/s1
InChIKeyXIEJZKJXYCREIR-QWYDYZLZSA-N
XLogP4.64
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.10
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide (CID 11215320) is 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide is C/C(=C\S(=O)(=O)N(Cc1ccccn1)[C@H]1CCN(c2ccc(C(=O)N(C)C)cc2F)C1=O)c1ccc(Cl)s1.
What is the InChIKey of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?
The InChIKey is XIEJZKJXYCREIR-QWYDYZLZSA-N. The full InChI is InChI=1S/C26H26ClFN4O4S2/c1-17(23-9-10-24(27)37-23)16-38(35,36)32(15-19-6-4-5-12-29-19)22-11-13-31(26(22)34)21-8-7-18(14-20(21)28)25(33)30(2)3/h4-10,12,14,16,22H,11,13,15H2,1-3H3/b17-16+/t22-/m0/s1.
What are the key properties of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide has a molecular weight of 577.10 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 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)prop-1-enyl]sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 11215320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).