N-[3-[2-(dimethylamino)ethoxy]propyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

C20H26N4O3S — CID 23648916

IUPACN-[3-[2-(dimethylamino)ethoxy]propyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCN(C)CCOCCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C20H26N4O3S/c1-24(2)13-15-27-14-3-10-23-28(25,26)17-6-4-16(5-7-17)18-8-11-21-20-19(18)9-12-22-20/h4-9,11-12,23H,3,10,13-15H2,1-2H3,(H,21,22)
InChIKeyHQWIZVSNAOOMTE-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.48
Rot. Bonds10

About N-[3-[2-(dimethylamino)ethoxy]propyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

N-[3-[2-(dimethylamino)ethoxy]propyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (PubChem CID 23648916) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethoxy]propyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)ethoxy]propyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
PubChem CID23648916
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC NameN-[3-[2-(dimethylamino)ethoxy]propyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCN(C)CCOCCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C20H26N4O3S/c1-24(2)13-15-27-14-3-10-23-28(25,26)17-6-4-16(5-7-17)18-8-11-21-20-19(18)9-12-22-20/h4-9,11-12,23H,3,10,13-15H2,1-2H3,(H,21,22)
InChIKeyHQWIZVSNAOOMTE-UHFFFAOYSA-N
XLogP2.48
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(methylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 44591531
4-[2-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]ethyl]benzenesulfonamide
CID 23648917
N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]benzenesulfonamide
CID 172686672
N-[2-[2-(dimethylamino)ethoxy]ethyl]benzenesulfonamide
CID 104538372
N-dodecyl-4-[7-[4-(dodecylsulfamoyl)phenyl]-1,10-phenanthrolin-4-yl]benzenesulfonamide
CID 11983195
N-butyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68632750
N-[(3S)-oxolan-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23649025
4-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 66827127
2-methoxy-N-(2-methoxyethyl)-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]ethanamine
CID 24857246
N-[2-(dimethylamino)ethyl]-4-pyridin-4-ylbenzenesulfonamide
CID 110454140
N-[3-(dimethylamino)propyl]-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
CID 170502375
4-(dihydroxyamino)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)benzenesulfonamide
CID 123184459

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethoxy]propyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The IUPAC name of N-[3-[2-(dimethylamino)ethoxy]propyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (CID 23648916) is N-[3-[2-(dimethylamino)ethoxy]propyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethoxy]propyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The canonical SMILES for N-[3-[2-(dimethylamino)ethoxy]propyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is CN(C)CCOCCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1.
What is the InChIKey of N-[3-[2-(dimethylamino)ethoxy]propyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The InChIKey is HQWIZVSNAOOMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-24(2)13-15-27-14-3-10-23-28(25,26)17-6-4-16(5-7-17)18-8-11-21-20-19(18)9-12-22-20/h4-9,11-12,23H,3,10,13-15H2,1-2H3,(H,21,22).
What are the key properties of N-[3-[2-(dimethylamino)ethoxy]propyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
N-[3-[2-(dimethylamino)ethoxy]propyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide has a molecular weight of 402.52 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)ethoxy]propyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is sourced from PubChem (CID 23648916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).