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

C25H28N4O2S — CID 155517600

IUPAC4-methyl-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNCCCc2ccc(-c3cnc4[nH]ccc4c3)cc2)cc1
InChIInChI=1S/C25H28N4O2S/c1-19-4-10-24(11-5-19)32(30,31)29-16-15-26-13-2-3-20-6-8-21(9-7-20)23-17-22-12-14-27-25(22)28-18-23/h4-12,14,17-18,26,29H,2-3,13,15-16H2,1H3,(H,27,28)
InChIKeyFCLXUXVQBWKOTM-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.04
Rot. Bonds10

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

4-methyl-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide (PubChem CID 155517600) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 4-methyl-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide
PubChem CID155517600
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name4-methyl-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNCCCc2ccc(-c3cnc4[nH]ccc4c3)cc2)cc1
InChIInChI=1S/C25H28N4O2S/c1-19-4-10-24(11-5-19)32(30,31)29-16-15-26-13-2-3-20-6-8-21(9-7-20)23-17-22-12-14-27-25(22)28-18-23/h4-12,14,17-18,26,29H,2-3,13,15-16H2,1H3,(H,27,28)
InChIKeyFCLXUXVQBWKOTM-UHFFFAOYSA-N
XLogP4.04
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methyl-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide (CID 155517600) is 4-methyl-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCNCCCc2ccc(-c3cnc4[nH]ccc4c3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide?
The InChIKey is FCLXUXVQBWKOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-19-4-10-24(11-5-19)32(30,31)29-16-15-26-13-2-3-20-6-8-21(9-7-20)23-17-22-12-14-27-25(22)28-18-23/h4-12,14,17-18,26,29H,2-3,13,15-16H2,1H3,(H,27,28).
What are the key properties of 4-methyl-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide?
4-methyl-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide has a molecular weight of 448.59 g/mol, XLogP of 4.04, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 155517600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).