3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide

C24H24ClN3O4S2 — CID 90398740

IUPAC3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(Cl)c23)c1
InChIInChI=1S/C24H24ClN3O4S2/c1-4-27(5-2)33(29,30)20-8-6-7-18(15-20)21-16-28(24-23(21)22(25)13-14-26-24)34(31,32)19-11-9-17(3)10-12-19/h6-16H,4-5H2,1-3H3
InChIKeyKEEQLRXVDDXTCV-UHFFFAOYSA-N
MW518.06 g/mol
LogP4.93
Rot. Bonds7

About 3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide

3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 90398740) has the molecular formula C24H24ClN3O4S2 and a molecular weight of 518.06 g/mol. Its IUPAC name is 3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide
PubChem CID90398740
Molecular FormulaC24H24ClN3O4S2
Molecular Weight518.06 g/mol
Exact Mass517.09
IUPAC Name3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(Cl)c23)c1
InChIInChI=1S/C24H24ClN3O4S2/c1-4-27(5-2)33(29,30)20-8-6-7-18(15-20)21-16-28(24-23(21)22(25)13-14-26-24)34(31,32)19-11-9-17(3)10-12-19/h6-16H,4-5H2,1-3H3
InChIKeyKEEQLRXVDDXTCV-UHFFFAOYSA-N
XLogP4.93
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.06
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide (CID 90398740) is 3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(Cl)c23)c1.
What is the InChIKey of 3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is KEEQLRXVDDXTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4S2/c1-4-27(5-2)33(29,30)20-8-6-7-18(15-20)21-16-28(24-23(21)22(25)13-14-26-24)34(31,32)19-11-9-17(3)10-12-19/h6-16H,4-5H2,1-3H3.
What are the key properties of 3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide?
3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 518.06 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 90398740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).