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

C24H28ClN3O5S — CID 90412684

IUPACtert-butyl 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-4-hydroxypiperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2c(C3(O)CCN(C(=O)OC(C)(C)C)CC3)cc3c(Cl)ccnc32)cc1
InChIInChI=1S/C24H28ClN3O5S/c1-16-5-7-17(8-6-16)34(31,32)28-20(15-18-19(25)9-12-26-21(18)28)24(30)10-13-27(14-11-24)22(29)33-23(2,3)4/h5-9,12,15,30H,10-11,13-14H2,1-4H3
InChIKeyGVRBGUVWFZGBCT-UHFFFAOYSA-N
MW506.02 g/mol
LogP4.45
Rot. Bonds3

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

tert-butyl 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 90412684) has the molecular formula C24H28ClN3O5S and a molecular weight of 506.02 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-4-hydroxypiperidine-1-carboxylate
PubChem CID90412684
Molecular FormulaC24H28ClN3O5S
Molecular Weight506.02 g/mol
Exact Mass505.14
IUPAC Nametert-butyl 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-4-hydroxypiperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2c(C3(O)CCN(C(=O)OC(C)(C)C)CC3)cc3c(Cl)ccnc32)cc1
InChIInChI=1S/C24H28ClN3O5S/c1-16-5-7-17(8-6-16)34(31,32)28-20(15-18-19(25)9-12-26-21(18)28)24(30)10-13-27(14-11-24)22(29)33-23(2,3)4/h5-9,12,15,30H,10-11,13-14H2,1-4H3
InChIKeyGVRBGUVWFZGBCT-UHFFFAOYSA-N
XLogP4.45
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.02
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-4-hydroxypiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate
CID 90008246
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CID 118897275
tert-butyl 4-[5-fluoro-2-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate
CID 175700421
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
4-chloro-2-[4-(4-fluoropiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 90054318
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
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tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 11739940
tert-butyl 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 89218056
4-chloro-2-(5-fluoro-1H-pyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 164572996
tert-butyl 4-hydroxy-4-[4-(methylsulfamoyl)phenyl]piperidine-1-carboxylate
CID 59465781
tert-butyl 4-[4-fluoro-8-methyl-13-(4-methylphenyl)sulfonyl-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2(7),3,5,11,14,16-heptaen-12-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118274289

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-4-hydroxypiperidine-1-carboxylate (CID 90412684) is tert-butyl 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-4-hydroxypiperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2c(C3(O)CCN(C(=O)OC(C)(C)C)CC3)cc3c(Cl)ccnc32)cc1.
What is the InChIKey of tert-butyl 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is GVRBGUVWFZGBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O5S/c1-16-5-7-17(8-6-16)34(31,32)28-20(15-18-19(25)9-12-26-21(18)28)24(30)10-13-27(14-11-24)22(29)33-23(2,3)4/h5-9,12,15,30H,10-11,13-14H2,1-4H3.
What are the key properties of tert-butyl 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 506.02 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 90412684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).