tert-butyl N-[2-[[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate

C27H29Cl2F2N3O4S — CID 59750733

About tert-butyl N-[2-[[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate (PubChem CID 59750733) has the molecular formula C27H29Cl2F2N3O4S and a molecular weight of 600.52 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 59750733
• Molecular Formula: C27H29Cl2F2N3O4S
• Molecular Weight: 600.52 g/mol
• Exact Mass: 599.12
• IUPAC Name: tert-butyl N-[2-[[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate
• SMILES: CN(CCN(C)c1cc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)c(Cl)cn1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H29Cl2F2N3O4S/c1-27(2,3)38-26(35)34(5)13-12-33(4)24-15-20(22(29)16-32-24)25(21-14-18(30)8-11-23(21)31)39(36,37)19-9-6-17(28)7-10-19/h6-11,14-16,25H,12-13H2,1-5H3
• InChIKey: CQVXTUANFIBRKM-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 79.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.52
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate (CID 59750733) is tert-butyl N-[2-[[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)c1cc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)c(Cl)cn1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is CQVXTUANFIBRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2F2N3O4S/c1-27(2,3)38-26(35)34(5)13-12-33(4)24-15-20(22(29)16-32-24)25(21-14-18(30)8-11-23(21)31)39(36,37)19-9-6-17(28)7-10-19/h6-11,14-16,25H,12-13H2,1-5H3.

What are the key properties of tert-butyl N-[2-[[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 600.52 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 59750733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).