2,5-difluoro-N-[2-fluoro-3-[5-[2-[(4S)-3-(methoxymethyl)-4-methyl-2-oxoimidazolidin-1-yl]-4-pyridinyl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

C31H30F3N5O5S2 — CID 118543700

About 2,5-difluoro-N-[2-fluoro-3-[5-[2-[(4S)-3-(methoxymethyl)-4-methyl-2-oxoimidazolidin-1-yl]-4-pyridinyl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

2,5-difluoro-N-[2-fluoro-3-[5-[2-[(4S)-3-(methoxymethyl)-4-methyl-2-oxoimidazolidin-1-yl]-4-pyridinyl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 118543700) has the molecular formula C31H30F3N5O5S2 and a molecular weight of 673.74 g/mol. Its IUPAC name is 2,5-difluoro-N-[2-fluoro-3-[5-[2-[(4S)-3-(methoxymethyl)-4-methyl-2-oxoimidazolidin-1-yl]-4-pyridinyl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,5-difluoro-N-[2-fluoro-3-[5-[2-[(4S)-3-(methoxymethyl)-4-methyl-2-oxoimidazolidin-1-yl]-4-pyridinyl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• PubChem CID: 118543700
• Molecular Formula: C31H30F3N5O5S2
• Molecular Weight: 673.74 g/mol
• Exact Mass: 673.16
• IUPAC Name: 2,5-difluoro-N-[2-fluoro-3-[5-[2-[(4S)-3-(methoxymethyl)-4-methyl-2-oxoimidazolidin-1-yl]-4-pyridinyl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• SMILES: COCN1C(=O)N(c2cc(-c3sc(C4CCOCC4)nc3-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)ccn2)C[C@@H]1C
• InChI: InChI=1S/C31H30F3N5O5S2/c1-18-16-38(31(40)39(18)17-43-2)26-14-20(8-11-35-26)29-28(36-30(45-29)19-9-12-44-13-10-19)22-4-3-5-24(27(22)34)37-46(41,42)25-15-21(32)6-7-23(25)33/h3-8,11,14-15,18-19,37H,9-10,12-13,16-17H2,1-2H3/t18-/m0/s1
• InChIKey: WQKKIJNRORMZJW-SFHVURJKSA-N
• XLogP: 6.22
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.74
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[2-fluoro-3-[5-[2-[(4S)-3-(methoxymethyl)-4-methyl-2-oxoimidazolidin-1-yl]-4-pyridinyl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

The IUPAC name of 2,5-difluoro-N-[2-fluoro-3-[5-[2-[(4S)-3-(methoxymethyl)-4-methyl-2-oxoimidazolidin-1-yl]-4-pyridinyl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 118543700) is 2,5-difluoro-N-[2-fluoro-3-[5-[2-[(4S)-3-(methoxymethyl)-4-methyl-2-oxoimidazolidin-1-yl]-4-pyridinyl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for 2,5-difluoro-N-[2-fluoro-3-[5-[2-[(4S)-3-(methoxymethyl)-4-methyl-2-oxoimidazolidin-1-yl]-4-pyridinyl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

The canonical SMILES for 2,5-difluoro-N-[2-fluoro-3-[5-[2-[(4S)-3-(methoxymethyl)-4-methyl-2-oxoimidazolidin-1-yl]-4-pyridinyl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is COCN1C(=O)N(c2cc(-c3sc(C4CCOCC4)nc3-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)ccn2)C[C@@H]1C.

What is the InChIKey of 2,5-difluoro-N-[2-fluoro-3-[5-[2-[(4S)-3-(methoxymethyl)-4-methyl-2-oxoimidazolidin-1-yl]-4-pyridinyl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

The InChIKey is WQKKIJNRORMZJW-SFHVURJKSA-N. The full InChI is InChI=1S/C31H30F3N5O5S2/c1-18-16-38(31(40)39(18)17-43-2)26-14-20(8-11-35-26)29-28(36-30(45-29)19-9-12-44-13-10-19)22-4-3-5-24(27(22)34)37-46(41,42)25-15-21(32)6-7-23(25)33/h3-8,11,14-15,18-19,37H,9-10,12-13,16-17H2,1-2H3/t18-/m0/s1.

What are the key properties of 2,5-difluoro-N-[2-fluoro-3-[5-[2-[(4S)-3-(methoxymethyl)-4-methyl-2-oxoimidazolidin-1-yl]-4-pyridinyl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

2,5-difluoro-N-[2-fluoro-3-[5-[2-[(4S)-3-(methoxymethyl)-4-methyl-2-oxoimidazolidin-1-yl]-4-pyridinyl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 673.74 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-difluoro-N-[2-fluoro-3-[5-[2-[(4S)-3-(methoxymethyl)-4-methyl-2-oxoimidazolidin-1-yl]-4-pyridinyl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 118543700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).