4,5-dichloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

C18H14Cl2F3N3O5S2 — CID 162337767

About 4,5-dichloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

4,5-dichloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 162337767) has the molecular formula C18H14Cl2F3N3O5S2 and a molecular weight of 544.36 g/mol. Its IUPAC name is 4,5-dichloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4,5-dichloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 162337767
• Molecular Formula: C18H14Cl2F3N3O5S2
• Molecular Weight: 544.36 g/mol
• Exact Mass: 542.97
• IUPAC Name: 4,5-dichloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1cccc(CN2CC[C@H](NS(=O)(=O)c3cc(Cl)c(Cl)s3)C2=O)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H13Cl2N3O3S2.C2HF3O2/c17-12-7-14(25-15(12)18)26(23,24)20-13-4-5-21(16(13)22)9-11-3-1-2-10(6-11)8-19;3-2(4,5)1(6)7/h1-3,6-7,13,20H,4-5,9H2;(H,6,7)/t13-;/m0./s1
• InChIKey: XFPGBWVZEWLUJJ-ZOWNYOTGSA-N
• XLogP: 3.64
• TPSA: 127.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.36
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4,5-dichloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 162337767) is 4,5-dichloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4,5-dichloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4,5-dichloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is N#Cc1cccc(CN2CC[C@H](NS(=O)(=O)c3cc(Cl)c(Cl)s3)C2=O)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 4,5-dichloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is XFPGBWVZEWLUJJ-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H13Cl2N3O3S2.C2HF3O2/c17-12-7-14(25-15(12)18)26(23,24)20-13-4-5-21(16(13)22)9-11-3-1-2-10(6-11)8-19;3-2(4,5)1(6)7/h1-3,6-7,13,20H,4-5,9H2;(H,6,7)/t13-;/m0./s1.

What are the key properties of 4,5-dichloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

4,5-dichloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 544.36 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dichloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162337767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).