[2,3-difluoro-4-[[6-fluoro-3-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid

C23H25F3N4O5S2 — CID 155051068

About [2,3-difluoro-4-[[6-fluoro-3-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid

[2,3-difluoro-4-[[6-fluoro-3-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid (PubChem CID 155051068) has the molecular formula C23H25F3N4O5S2 and a molecular weight of 558.60 g/mol. Its IUPAC name is [2,3-difluoro-4-[[6-fluoro-3-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid.

Molecular Properties

• Compound Name: [2,3-difluoro-4-[[6-fluoro-3-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
• PubChem CID: 155051068
• Molecular Formula: C23H25F3N4O5S2
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.12
• IUPAC Name: [2,3-difluoro-4-[[6-fluoro-3-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
• SMILES: COc1ccc(F)c(CNc2ccc(S(=O)(=O)N(C(=O)O)c3cscn3)c(F)c2F)c1CN(C)C(C)C
• InChI: InChI=1S/C23H25F3N4O5S2/c1-13(2)29(3)10-15-14(16(24)5-7-18(15)35-4)9-27-17-6-8-19(22(26)21(17)25)37(33,34)30(23(31)32)20-11-36-12-28-20/h5-8,11-13,27H,9-10H2,1-4H3,(H,31,32)
• InChIKey: WFJAIDWTJZWTKI-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-[[6-fluoro-3-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?

The IUPAC name of [2,3-difluoro-4-[[6-fluoro-3-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid (CID 155051068) is [2,3-difluoro-4-[[6-fluoro-3-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid.

What is the SMILES notation for [2,3-difluoro-4-[[6-fluoro-3-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?

The canonical SMILES for [2,3-difluoro-4-[[6-fluoro-3-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid is COc1ccc(F)c(CNc2ccc(S(=O)(=O)N(C(=O)O)c3cscn3)c(F)c2F)c1CN(C)C(C)C.

What is the InChIKey of [2,3-difluoro-4-[[6-fluoro-3-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?

The InChIKey is WFJAIDWTJZWTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O5S2/c1-13(2)29(3)10-15-14(16(24)5-7-18(15)35-4)9-27-17-6-8-19(22(26)21(17)25)37(33,34)30(23(31)32)20-11-36-12-28-20/h5-8,11-13,27H,9-10H2,1-4H3,(H,31,32).

What are the key properties of [2,3-difluoro-4-[[6-fluoro-3-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?

[2,3-difluoro-4-[[6-fluoro-3-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid has a molecular weight of 558.60 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3-difluoro-4-[[6-fluoro-3-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid is sourced from PubChem (CID 155051068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).