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

C23H22ClN3O2S — CID 25134984

IUPAC4-tert-butyl-N-(4-chloro-2-pyrrolo[3,2-b]pyridin-1-ylphenyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2ccc3ncccc32)cc1
InChIInChI=1S/C23H22ClN3O2S/c1-23(2,3)16-6-9-18(10-7-16)30(28,29)26-20-11-8-17(24)15-22(20)27-14-12-19-21(27)5-4-13-25-19/h4-15,26H,1-3H3
InChIKeyDRJBCYCFZZKPHV-UHFFFAOYSA-N
MW439.97 g/mol
LogP5.78
Rot. Bonds4

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

4-tert-butyl-N-(4-chloro-2-pyrrolo[3,2-b]pyridin-1-ylphenyl)benzenesulfonamide (PubChem CID 25134984) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is 4-tert-butyl-N-(4-chloro-2-pyrrolo[3,2-b]pyridin-1-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(4-chloro-2-pyrrolo[3,2-b]pyridin-1-ylphenyl)benzenesulfonamide
PubChem CID25134984
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC Name4-tert-butyl-N-(4-chloro-2-pyrrolo[3,2-b]pyridin-1-ylphenyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2ccc3ncccc32)cc1
InChIInChI=1S/C23H22ClN3O2S/c1-23(2,3)16-6-9-18(10-7-16)30(28,29)26-20-11-8-17(24)15-22(20)27-14-12-19-21(27)5-4-13-25-19/h4-15,26H,1-3H3
InChIKeyDRJBCYCFZZKPHV-UHFFFAOYSA-N
XLogP5.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-(4-chloro-2-imidazo[4,5-c]pyridin-1-ylphenyl)benzenesulfonamide
CID 25134925
4-tert-butyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide
CID 25134921
4-tert-butyl-N-[4-chloro-2-(4-methylimidazol-1-yl)phenyl]benzenesulfonamide
CID 90309898
4-tert-butyl-N-[4-chloro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)phenyl]benzenesulfonamide
CID 25134676
4-tert-butyl-N-[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]benzenesulfonamide
CID 25134743
4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide
CID 143780453
4-tert-butyl-N-(5-chloro-2-imidazo[4,5-b]pyridin-1-yl-3-pyridinyl)benzenesulfonamide
CID 25134463
4-tert-butyl-N-(4-chloro-2-methylphenyl)benzenesulfonamide
CID 3644153
4-tert-butyl-N-(5-chloro-2-imidazo[4,5-b]pyridin-3-yl-3-pyridinyl)benzenesulfonamide
CID 25134464
N-(4-chloro-2-pyrazolo[4,5-b]pyridin-1-ylphenyl)-4-[1-(dimethylamino)ethyl]benzenesulfonamide
CID 71025583
N-[2-(5-aminopyrrolo[3,2-b]pyridin-1-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide
CID 25134465
N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide
CID 25135283

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(4-chloro-2-pyrrolo[3,2-b]pyridin-1-ylphenyl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(4-chloro-2-pyrrolo[3,2-b]pyridin-1-ylphenyl)benzenesulfonamide (CID 25134984) is 4-tert-butyl-N-(4-chloro-2-pyrrolo[3,2-b]pyridin-1-ylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(4-chloro-2-pyrrolo[3,2-b]pyridin-1-ylphenyl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(4-chloro-2-pyrrolo[3,2-b]pyridin-1-ylphenyl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2ccc3ncccc32)cc1.
What is the InChIKey of 4-tert-butyl-N-(4-chloro-2-pyrrolo[3,2-b]pyridin-1-ylphenyl)benzenesulfonamide?
The InChIKey is DRJBCYCFZZKPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c1-23(2,3)16-6-9-18(10-7-16)30(28,29)26-20-11-8-17(24)15-22(20)27-14-12-19-21(27)5-4-13-25-19/h4-15,26H,1-3H3.
What are the key properties of 4-tert-butyl-N-(4-chloro-2-pyrrolo[3,2-b]pyridin-1-ylphenyl)benzenesulfonamide?
4-tert-butyl-N-(4-chloro-2-pyrrolo[3,2-b]pyridin-1-ylphenyl)benzenesulfonamide has a molecular weight of 439.97 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(4-chloro-2-pyrrolo[3,2-b]pyridin-1-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 25134984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).