4-tert-butyl-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)benzenesulfonamide

C20H25N3O2S — CID 90556477

IUPAC4-tert-butyl-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCCn2ccc3cccnc32)cc1
InChIInChI=1S/C20H25N3O2S/c1-20(2,3)17-7-9-18(10-8-17)26(24,25)22-13-5-14-23-15-11-16-6-4-12-21-19(16)23/h4,6-12,15,22H,5,13-14H2,1-3H3
InChIKeyNHSVHYUYUYULJG-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.70
Rot. Bonds6

About 4-tert-butyl-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)benzenesulfonamide

4-tert-butyl-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)benzenesulfonamide (PubChem CID 90556477) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)benzenesulfonamide
PubChem CID90556477
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name4-tert-butyl-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCCn2ccc3cccnc32)cc1
InChIInChI=1S/C20H25N3O2S/c1-20(2,3)17-7-9-18(10-8-17)26(24,25)22-13-5-14-23-15-11-16-6-4-12-21-19(16)23/h4,6-12,15,22H,5,13-14H2,1-3H3
InChIKeyNHSVHYUYUYULJG-UHFFFAOYSA-N
XLogP3.70
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-pyrrolo[2,3-b]pyridin-1-ylpropylsulfamoyl)phenyl]acetamide
CID 90556439
N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)quinoline-8-sulfonamide
CID 90556457
1-(3-methoxypropyl)pyrrolo[2,3-b]pyridine
CID 59595069
4-tert-butyl-N-pyrimidin-2-ylbenzenesulfonamide
CID 19683562
4-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]benzenesulfonamide
CID 127266249
2-[(4-tert-butylphenyl)sulfonylamino]ethyl-dimethylazanium
CID 8716767
4-tert-butyl-N-(3-methylbutyl)benzenesulfonamide
CID 838084
4-tert-butyl-N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]benzenesulfonamide
CID 53022536
methyl 4-(3-indol-1-ylpropylsulfamoyl)benzoate
CID 47013165
4-tert-butyl-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]benzenesulfonamide
CID 22207319
1-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 90556420
N-[4-[(4-tert-butylphenyl)sulfonylamino]butyl]acetamide
CID 110358631

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)benzenesulfonamide (CID 90556477) is 4-tert-butyl-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)NCCCn2ccc3cccnc32)cc1.
What is the InChIKey of 4-tert-butyl-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)benzenesulfonamide?
The InChIKey is NHSVHYUYUYULJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-20(2,3)17-7-9-18(10-8-17)26(24,25)22-13-5-14-23-15-11-16-6-4-12-21-19(16)23/h4,6-12,15,22H,5,13-14H2,1-3H3.
What are the key properties of 4-tert-butyl-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)benzenesulfonamide?
4-tert-butyl-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)benzenesulfonamide has a molecular weight of 371.51 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 90556477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).