2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone

C16H22ClN3O3S — CID 4782818

IUPAC2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCCC1
InChIInChI=1S/C16H22ClN3O3S/c17-14-3-5-15(6-4-14)24(22,23)20-11-9-18(10-12-20)13-16(21)19-7-1-2-8-19/h3-6H,1-2,7-13H2
InChIKeyINBZGITWJSYRLQ-UHFFFAOYSA-N
MW371.89 g/mol
LogP1.27
Rot. Bonds4

About 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 4782818) has the molecular formula C16H22ClN3O3S and a molecular weight of 371.89 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID4782818
Molecular FormulaC16H22ClN3O3S
Molecular Weight371.89 g/mol
Exact Mass371.11
IUPAC Name2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCCC1
InChIInChI=1S/C16H22ClN3O3S/c17-14-3-5-15(6-4-14)24(22,23)20-11-9-18(10-12-20)13-16(21)19-7-1-2-8-19/h3-6H,1-2,7-13H2
InChIKeyINBZGITWJSYRLQ-UHFFFAOYSA-N
XLogP1.27
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 4782818) is 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCCC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is INBZGITWJSYRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O3S/c17-14-3-5-15(6-4-14)24(22,23)20-11-9-18(10-12-20)13-16(21)19-7-1-2-8-19/h3-6H,1-2,7-13H2.
What are the key properties of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 371.89 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 4782818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).