tert-butyl N-[5-chloro-4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylcarbamoyloxy]-2-nitrophenyl]sulfonylcarbamate

C23H24ClN5O8S — CID 175521496

IUPACtert-butyl N-[5-chloro-4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylcarbamoyloxy]-2-nitrophenyl]sulfonylcarbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)c1cc(Cl)c(OC(=O)NCc2cn3cc(C4CC4)ccc3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H24ClN5O8S/c1-23(2,3)37-22(31)27-38(34,35)19-8-16(24)18(9-17(19)29(32)33)36-21(30)25-10-15-12-28-11-14(13-4-5-13)6-7-20(28)26-15/h6-9,11-13H,4-5,10H2,1-3H3,(H,25,30)(H,27,31)
InChIKeyJDLHMXIZQNLYBC-UHFFFAOYSA-N
MW565.99 g/mol
LogP4.28
Rot. Bonds7

About tert-butyl N-[5-chloro-4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylcarbamoyloxy]-2-nitrophenyl]sulfonylcarbamate

tert-butyl N-[5-chloro-4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylcarbamoyloxy]-2-nitrophenyl]sulfonylcarbamate (PubChem CID 175521496) has the molecular formula C23H24ClN5O8S and a molecular weight of 565.99 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylcarbamoyloxy]-2-nitrophenyl]sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylcarbamoyloxy]-2-nitrophenyl]sulfonylcarbamate
PubChem CID175521496
Molecular FormulaC23H24ClN5O8S
Molecular Weight565.99 g/mol
Exact Mass565.10
IUPAC Nametert-butyl N-[5-chloro-4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylcarbamoyloxy]-2-nitrophenyl]sulfonylcarbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)c1cc(Cl)c(OC(=O)NCc2cn3cc(C4CC4)ccc3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H24ClN5O8S/c1-23(2,3)37-22(31)27-38(34,35)19-8-16(24)18(9-17(19)29(32)33)36-21(30)25-10-15-12-28-11-14(13-4-5-13)6-7-20(28)26-15/h6-9,11-13H,4-5,10H2,1-3H3,(H,25,30)(H,27,31)
InChIKeyJDLHMXIZQNLYBC-UHFFFAOYSA-N
XLogP4.28
TPSA171.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.99
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylcarbamoyloxy]-2-nitrophenyl]sulfonylcarbamate?
The IUPAC name of tert-butyl N-[5-chloro-4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylcarbamoyloxy]-2-nitrophenyl]sulfonylcarbamate (CID 175521496) is tert-butyl N-[5-chloro-4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylcarbamoyloxy]-2-nitrophenyl]sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylcarbamoyloxy]-2-nitrophenyl]sulfonylcarbamate?
The canonical SMILES for tert-butyl N-[5-chloro-4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylcarbamoyloxy]-2-nitrophenyl]sulfonylcarbamate is CC(C)(C)OC(=O)NS(=O)(=O)c1cc(Cl)c(OC(=O)NCc2cn3cc(C4CC4)ccc3n2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[5-chloro-4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylcarbamoyloxy]-2-nitrophenyl]sulfonylcarbamate?
The InChIKey is JDLHMXIZQNLYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O8S/c1-23(2,3)37-22(31)27-38(34,35)19-8-16(24)18(9-17(19)29(32)33)36-21(30)25-10-15-12-28-11-14(13-4-5-13)6-7-20(28)26-15/h6-9,11-13H,4-5,10H2,1-3H3,(H,25,30)(H,27,31).
What are the key properties of tert-butyl N-[5-chloro-4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylcarbamoyloxy]-2-nitrophenyl]sulfonylcarbamate?
tert-butyl N-[5-chloro-4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylcarbamoyloxy]-2-nitrophenyl]sulfonylcarbamate has a molecular weight of 565.99 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylcarbamoyloxy]-2-nitrophenyl]sulfonylcarbamate is sourced from PubChem (CID 175521496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).