tert-butyl N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

C28H31F3N4O4S2 — CID 146878100

About tert-butyl N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

tert-butyl N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (PubChem CID 146878100) has the molecular formula C28H31F3N4O4S2 and a molecular weight of 608.71 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
• PubChem CID: 146878100
• Molecular Formula: C28H31F3N4O4S2
• Molecular Weight: 608.71 g/mol
• Exact Mass: 608.17
• IUPAC Name: tert-butyl N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
• SMILES: CC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1ccc(NCc2c(F)cccc2CN2C3CCC2CC3)c(F)c1F
• InChI: InChI=1S/C28H31F3N4O4S2/c1-28(2,3)39-27(36)35(24-15-40-16-33-24)41(37,38)23-12-11-22(25(30)26(23)31)32-13-20-17(5-4-6-21(20)29)14-34-18-7-8-19(34)10-9-18/h4-6,11-12,15-16,18-19,32H,7-10,13-14H2,1-3H3
• InChIKey: SRABBOISVLLXIK-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.71
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?

The IUPAC name of tert-butyl N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (CID 146878100) is tert-butyl N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.

What is the SMILES notation for tert-butyl N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?

The canonical SMILES for tert-butyl N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is CC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1ccc(NCc2c(F)cccc2CN2C3CCC2CC3)c(F)c1F.

What is the InChIKey of tert-butyl N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?

The InChIKey is SRABBOISVLLXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O4S2/c1-28(2,3)39-27(36)35(24-15-40-16-33-24)41(37,38)23-12-11-22(25(30)26(23)31)32-13-20-17(5-4-6-21(20)29)14-34-18-7-8-19(34)10-9-18/h4-6,11-12,15-16,18-19,32H,7-10,13-14H2,1-3H3.

What are the key properties of tert-butyl N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?

tert-butyl N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate has a molecular weight of 608.71 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is sourced from PubChem (CID 146878100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).