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

C25H27ClFN5O4S2 — CID 69215822

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

4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide (PubChem CID 69215822) has the molecular formula C25H27ClFN5O4S2 and a molecular weight of 580.11 g/mol. Its IUPAC name is 4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
• PubChem CID: 69215822
• Molecular Formula: C25H27ClFN5O4S2
• Molecular Weight: 580.11 g/mol
• Exact Mass: 579.12
• IUPAC Name: 4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
• SMILES: C/C(=C/S(=O)(=O)N(Cc1nccn1C)[C@H]1CCN(c2ccc(C(=O)N(C)C)cc2F)C1=O)c1ccc(Cl)s1
• InChI: InChI=1S/C25H27ClFN5O4S2/c1-16(21-7-8-22(26)37-21)15-38(35,36)32(14-23-28-10-12-30(23)4)20-9-11-31(25(20)34)19-6-5-17(13-18(19)27)24(33)29(2)3/h5-8,10,12-13,15,20H,9,11,14H2,1-4H3/b16-15-/t20-/m0/s1
• InChIKey: RUZPEOZKOWVNLW-IBIZNAIESA-N
• XLogP: 3.97
• TPSA: 95.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.11
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[(1-methylimidazol-2-yl)methyl]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-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide (CID 69215822) is 4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[(1-methylimidazol-2-yl)methyl]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-[(1-methylimidazol-2-yl)methyl]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-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide is C/C(=C/S(=O)(=O)N(Cc1nccn1C)[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-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?

The InChIKey is RUZPEOZKOWVNLW-IBIZNAIESA-N. The full InChI is InChI=1S/C25H27ClFN5O4S2/c1-16(21-7-8-22(26)37-21)15-38(35,36)32(14-23-28-10-12-30(23)4)20-9-11-31(25(20)34)19-6-5-17(13-18(19)27)24(33)29(2)3/h5-8,10,12-13,15,20H,9,11,14H2,1-4H3/b16-15-/t20-/m0/s1.

What are the key properties of 4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?

4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide has a molecular weight of 580.11 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 69215822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).