3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine

C20H23ClN4O2S — CID 53145457

IUPAC3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine
SMILESCn1cc(CCN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2cccnc21
InChIInChI=1S/C20H23ClN4O2S/c1-23-15-16(19-3-2-9-22-20(19)23)8-10-24-11-13-25(14-12-24)28(26,27)18-6-4-17(21)5-7-18/h2-7,9,15H,8,10-14H2,1H3
InChIKeyGRJFDVVSMQOFNK-UHFFFAOYSA-N
MW418.95 g/mol
LogP2.78
Rot. Bonds5

About 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine

3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine (PubChem CID 53145457) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine
PubChem CID53145457
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC Name3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine
SMILESCn1cc(CCN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2cccnc21
InChIInChI=1S/C20H23ClN4O2S/c1-23-15-16(19-3-2-9-22-20(19)23)8-10-24-11-13-25(14-12-24)28(26,27)18-6-4-17(21)5-7-18/h2-7,9,15H,8,10-14H2,1H3
InChIKeyGRJFDVVSMQOFNK-UHFFFAOYSA-N
XLogP2.78
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine (CID 53145457) is 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine is Cn1cc(CCN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2cccnc21.
What is the InChIKey of 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine?
The InChIKey is GRJFDVVSMQOFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-23-15-16(19-3-2-9-22-20(19)23)8-10-24-11-13-25(14-12-24)28(26,27)18-6-4-17(21)5-7-18/h2-7,9,15H,8,10-14H2,1H3.
What are the key properties of 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine?
3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine has a molecular weight of 418.95 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 53145457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).