(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

C23H31ClFN5O3S2 — CID 142974596

About (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

(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 (PubChem CID 142974596) has the molecular formula C23H31ClFN5O3S2 and a molecular weight of 544.12 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 142974596
• Molecular Formula: C23H31ClFN5O3S2
• Molecular Weight: 544.12 g/mol
• Exact Mass: 543.15
• IUPAC Name: (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
• SMILES: C/C(=C\S(=O)(=O)NC1CCN([C@@H](C)C(C)n2ccnc2CN2CCC(F)C2)C1=O)c1ccc(Cl)s1
• InChI: InChI=1S/C23H31ClFN5O3S2/c1-15(20-4-5-21(24)34-20)14-35(32,33)27-19-7-10-30(23(19)31)17(3)16(2)29-11-8-26-22(29)13-28-9-6-18(25)12-28/h4-5,8,11,14,16-19,27H,6-7,9-10,12-13H2,1-3H3/b15-14+/t16?,17-,18?,19?/m0/s1
• InChIKey: UIGRCGOXDHZGOY-HIQRCOMMSA-N
• XLogP: 3.67
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.12
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C/C(=C\S(=O)(=O)NC1CCN([C@@H](C)C(C)n2ccnc2CN2CCC(F)C2)C1=O)c1ccc(Cl)s1.

What is the InChIKey of (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?

The InChIKey is UIGRCGOXDHZGOY-HIQRCOMMSA-N. The full InChI is InChI=1S/C23H31ClFN5O3S2/c1-15(20-4-5-21(24)34-20)14-35(32,33)27-19-7-10-30(23(19)31)17(3)16(2)29-11-8-26-22(29)13-28-9-6-18(25)12-28/h4-5,8,11,14,16-19,27H,6-7,9-10,12-13H2,1-3H3/b15-14+/t16?,17-,18?,19?/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 544.12 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 142974596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).