4-[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine

C24H22BrN3O3S — CID 118537751

IUPAC4-[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(N4CCOCC4)cc3)cc3c(Br)ccnc32)cc1
InChIInChI=1S/C24H22BrN3O3S/c1-17-2-8-20(9-3-17)32(29,30)28-23(16-21-22(25)10-11-26-24(21)28)18-4-6-19(7-5-18)27-12-14-31-15-13-27/h2-11,16H,12-15H2,1H3
InChIKeyMNUQGJVBCHKEMN-UHFFFAOYSA-N
MW512.43 g/mol
LogP4.85
Rot. Bonds4

About 4-[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine

4-[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine (PubChem CID 118537751) has the molecular formula C24H22BrN3O3S and a molecular weight of 512.43 g/mol. Its IUPAC name is 4-[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine
PubChem CID118537751
Molecular FormulaC24H22BrN3O3S
Molecular Weight512.43 g/mol
Exact Mass511.06
IUPAC Name4-[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(N4CCOCC4)cc3)cc3c(Br)ccnc32)cc1
InChIInChI=1S/C24H22BrN3O3S/c1-17-2-8-20(9-3-17)32(29,30)28-23(16-21-22(25)10-11-26-24(21)28)18-4-6-19(7-5-18)27-12-14-31-15-13-27/h2-11,16H,12-15H2,1H3
InChIKeyMNUQGJVBCHKEMN-UHFFFAOYSA-N
XLogP4.85
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.43
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine (CID 118537751) is 4-[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine is Cc1ccc(S(=O)(=O)n2c(-c3ccc(N4CCOCC4)cc3)cc3c(Br)ccnc32)cc1.
What is the InChIKey of 4-[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine?
The InChIKey is MNUQGJVBCHKEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O3S/c1-17-2-8-20(9-3-17)32(29,30)28-23(16-21-22(25)10-11-26-24(21)28)18-4-6-19(7-5-18)27-12-14-31-15-13-27/h2-11,16H,12-15H2,1H3.
What are the key properties of 4-[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine?
4-[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine has a molecular weight of 512.43 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine is sourced from PubChem (CID 118537751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).