tert-butyl 4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate

C24H26ClN5O6S — CID 175249856

IUPACtert-butyl 4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(Cl)c3ccc(N(C)C(=O)C4CN(C(=O)OC(C)(C)C)C(=O)N4)nc32)cc1
InChIInChI=1S/C24H26ClN5O6S/c1-14-6-8-15(9-7-14)37(34,35)30-12-17(25)16-10-11-19(27-20(16)30)28(5)21(31)18-13-29(22(32)26-18)23(33)36-24(2,3)4/h6-12,18H,13H2,1-5H3,(H,26,32)
InChIKeyHZDKADGVYUXXBA-UHFFFAOYSA-N
MW548.02 g/mol
LogP3.53
Rot. Bonds4

About tert-butyl 4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate

tert-butyl 4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate (PubChem CID 175249856) has the molecular formula C24H26ClN5O6S and a molecular weight of 548.02 g/mol. Its IUPAC name is tert-butyl 4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate
PubChem CID175249856
Molecular FormulaC24H26ClN5O6S
Molecular Weight548.02 g/mol
Exact Mass547.13
IUPAC Nametert-butyl 4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(Cl)c3ccc(N(C)C(=O)C4CN(C(=O)OC(C)(C)C)C(=O)N4)nc32)cc1
InChIInChI=1S/C24H26ClN5O6S/c1-14-6-8-15(9-7-14)37(34,35)30-12-17(25)16-10-11-19(27-20(16)30)28(5)21(31)18-13-29(22(32)26-18)23(33)36-24(2,3)4/h6-12,18H,13H2,1-5H3,(H,26,32)
InChIKeyHZDKADGVYUXXBA-UHFFFAOYSA-N
XLogP3.53
TPSA130.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.02
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (4S)-4-[methyl-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate
CID 164523849
N-methyl-N-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 165157711
tert-butyl N-[1-[2-chloro-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-N-methylcarbamate
CID 90786565
N-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
CID 154633635
(3aS,6aR)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;methane
CID 163750579
sodium;tert-butyl piperazine-1-carboxylate;chloro-(4-methylphenyl)sulfonylazanide
CID 87877953
tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate
CID 86706473
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
tert-butyl 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-4-hydroxypiperidine-1-carboxylate
CID 90412684
tert-butyl (2R)-2-[[5-chloro-3-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3-methylbutanoate
CID 87315396
tert-butyl (3R)-3-[methyl-(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646670
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate (CID 175249856) is tert-butyl 4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(Cl)c3ccc(N(C)C(=O)C4CN(C(=O)OC(C)(C)C)C(=O)N4)nc32)cc1.
What is the InChIKey of tert-butyl 4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate?
The InChIKey is HZDKADGVYUXXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O6S/c1-14-6-8-15(9-7-14)37(34,35)30-12-17(25)16-10-11-19(27-20(16)30)28(5)21(31)18-13-29(22(32)26-18)23(33)36-24(2,3)4/h6-12,18H,13H2,1-5H3,(H,26,32).
What are the key properties of tert-butyl 4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate?
tert-butyl 4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate has a molecular weight of 548.02 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 175249856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).