[4-(azetidin-1-ylsulfonyl)phenyl]boronic acid;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C46H42BCl2IN6O10S4 — CID 157351825

IUPAC[4-(azetidin-1-ylsulfonyl)phenyl]boronic acid;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(S(=O)(=O)N4CCC4)cc3)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.O=S(=O)(c1ccc(B(O)O)cc1)N1CCC1
InChIInChI=1S/C23H20ClN3O4S2.C14H10ClIN2O2S.C9H12BNO4S/c1-16-3-7-19(8-4-16)33(30,31)27-15-20(22-21(24)11-12-25-23(22)27)17-5-9-18(10-6-17)32(28,29)26-13-2-14-26;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;12-10(13)8-2-4-9(5-3-8)16(14,15)11-6-1-7-11/h3-12,15H,2,13-14H2,1H3;2-8H,1H3;2-5,12-13H,1,6-7H2
InChIKeyBHPWRHWAYOWCGO-UHFFFAOYSA-N
MW1175.76 g/mol
LogP6.90
Rot. Bonds10

About [4-(azetidin-1-ylsulfonyl)phenyl]boronic acid;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

[4-(azetidin-1-ylsulfonyl)phenyl]boronic acid;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 157351825) has the molecular formula C46H42BCl2IN6O10S4 and a molecular weight of 1175.76 g/mol. Its IUPAC name is [4-(azetidin-1-ylsulfonyl)phenyl]boronic acid;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name[4-(azetidin-1-ylsulfonyl)phenyl]boronic acid;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID157351825
Molecular FormulaC46H42BCl2IN6O10S4
Molecular Weight1175.76 g/mol
Exact Mass1174.04
IUPAC Name[4-(azetidin-1-ylsulfonyl)phenyl]boronic acid;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(S(=O)(=O)N4CCC4)cc3)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.O=S(=O)(c1ccc(B(O)O)cc1)N1CCC1
InChIInChI=1S/C23H20ClN3O4S2.C14H10ClIN2O2S.C9H12BNO4S/c1-16-3-7-19(8-4-16)33(30,31)27-15-20(22-21(24)11-12-25-23(22)27)17-5-9-18(10-6-17)32(28,29)26-13-2-14-26;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;12-10(13)8-2-4-9(5-3-8)16(14,15)11-6-1-7-11/h3-12,15H,2,13-14H2,1H3;2-8H,1H3;2-5,12-13H,1,6-7H2
InChIKeyBHPWRHWAYOWCGO-UHFFFAOYSA-N
XLogP6.90
TPSA219.14 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.76
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(azetidin-1-ylsulfonyl)phenyl]boronic acid;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of [4-(azetidin-1-ylsulfonyl)phenyl]boronic acid;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 157351825) is [4-(azetidin-1-ylsulfonyl)phenyl]boronic acid;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for [4-(azetidin-1-ylsulfonyl)phenyl]boronic acid;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for [4-(azetidin-1-ylsulfonyl)phenyl]boronic acid;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(S(=O)(=O)N4CCC4)cc3)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.O=S(=O)(c1ccc(B(O)O)cc1)N1CCC1.
What is the InChIKey of [4-(azetidin-1-ylsulfonyl)phenyl]boronic acid;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is BHPWRHWAYOWCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4S2.C14H10ClIN2O2S.C9H12BNO4S/c1-16-3-7-19(8-4-16)33(30,31)27-15-20(22-21(24)11-12-25-23(22)27)17-5-9-18(10-6-17)32(28,29)26-13-2-14-26;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;12-10(13)8-2-4-9(5-3-8)16(14,15)11-6-1-7-11/h3-12,15H,2,13-14H2,1H3;2-8H,1H3;2-5,12-13H,1,6-7H2.
What are the key properties of [4-(azetidin-1-ylsulfonyl)phenyl]boronic acid;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
[4-(azetidin-1-ylsulfonyl)phenyl]boronic acid;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 1175.76 g/mol, XLogP of 6.90, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azetidin-1-ylsulfonyl)phenyl]boronic acid;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 157351825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).