tert-butyl N-[2,3-difluoro-4-[[6-fluoro-3-methyl-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

C27H33F3N4O4S2 — CID 147041581

About tert-butyl N-[2,3-difluoro-4-[[6-fluoro-3-methyl-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

tert-butyl N-[2,3-difluoro-4-[[6-fluoro-3-methyl-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (PubChem CID 147041581) has the molecular formula C27H33F3N4O4S2 and a molecular weight of 598.71 g/mol. Its IUPAC name is tert-butyl N-[2,3-difluoro-4-[[6-fluoro-3-methyl-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2,3-difluoro-4-[[6-fluoro-3-methyl-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
• PubChem CID: 147041581
• Molecular Formula: C27H33F3N4O4S2
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.19
• IUPAC Name: tert-butyl N-[2,3-difluoro-4-[[6-fluoro-3-methyl-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
• SMILES: Cc1ccc(F)c(CNc2ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)c3cscn3)c(F)c2F)c1CN(C)C(C)C
• InChI: InChI=1S/C27H33F3N4O4S2/c1-16(2)33(7)13-19-17(3)8-9-20(28)18(19)12-31-21-10-11-22(25(30)24(21)29)40(36,37)34(23-14-39-15-32-23)26(35)38-27(4,5)6/h8-11,14-16,31H,12-13H2,1-7H3
• InChIKey: AZNYQQOZLAODCV-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2,3-difluoro-4-[[6-fluoro-3-methyl-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (CID 147041581) is tert-butyl N-[2,3-difluoro-4-[[6-fluoro-3-methyl-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.

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

The canonical SMILES for tert-butyl N-[2,3-difluoro-4-[[6-fluoro-3-methyl-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is Cc1ccc(F)c(CNc2ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)c3cscn3)c(F)c2F)c1CN(C)C(C)C.

What is the InChIKey of tert-butyl N-[2,3-difluoro-4-[[6-fluoro-3-methyl-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?

The InChIKey is AZNYQQOZLAODCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O4S2/c1-16(2)33(7)13-19-17(3)8-9-20(28)18(19)12-31-21-10-11-22(25(30)24(21)29)40(36,37)34(23-14-39-15-32-23)26(35)38-27(4,5)6/h8-11,14-16,31H,12-13H2,1-7H3.

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

tert-butyl N-[2,3-difluoro-4-[[6-fluoro-3-methyl-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate has a molecular weight of 598.71 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2,3-difluoro-4-[[6-fluoro-3-methyl-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is sourced from PubChem (CID 147041581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).