4-methoxy-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide

C25H28N4O3S — CID 155523626

IUPAC4-methoxy-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCNCCCc2ccc(-c3cnc4[nH]ccc4c3)cc2)cc1
InChIInChI=1S/C25H28N4O3S/c1-32-23-8-10-24(11-9-23)33(30,31)29-16-15-26-13-2-3-19-4-6-20(7-5-19)22-17-21-12-14-27-25(21)28-18-22/h4-12,14,17-18,26,29H,2-3,13,15-16H2,1H3,(H,27,28)
InChIKeyIXTCKVAEMKSVSQ-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.74
Rot. Bonds11

About 4-methoxy-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide

4-methoxy-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide (PubChem CID 155523626) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 4-methoxy-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide
PubChem CID155523626
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name4-methoxy-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCNCCCc2ccc(-c3cnc4[nH]ccc4c3)cc2)cc1
InChIInChI=1S/C25H28N4O3S/c1-32-23-8-10-24(11-9-23)33(30,31)29-16-15-26-13-2-3-19-4-6-20(7-5-19)22-17-21-12-14-27-25(21)28-18-22/h4-12,14,17-18,26,29H,2-3,13,15-16H2,1H3,(H,27,28)
InChIKeyIXTCKVAEMKSVSQ-UHFFFAOYSA-N
XLogP3.74
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide (CID 155523626) is 4-methoxy-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCNCCCc2ccc(-c3cnc4[nH]ccc4c3)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide?
The InChIKey is IXTCKVAEMKSVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-32-23-8-10-24(11-9-23)33(30,31)29-16-15-26-13-2-3-19-4-6-20(7-5-19)22-17-21-12-14-27-25(21)28-18-22/h4-12,14,17-18,26,29H,2-3,13,15-16H2,1H3,(H,27,28).
What are the key properties of 4-methoxy-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide?
4-methoxy-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide has a molecular weight of 464.59 g/mol, XLogP of 3.74, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 155523626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).