1-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone

C17H22ClN3O4S — CID 2474213

IUPAC1-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)CC1
InChIInChI=1S/C17H22ClN3O4S/c1-13(22)19-8-10-20(11-9-19)17(23)14-4-5-15(18)16(12-14)26(24,25)21-6-2-3-7-21/h4-5,12H,2-3,6-11H2,1H3
InChIKeyJPAOPDYLTIJQFL-UHFFFAOYSA-N
MW399.90 g/mol
LogP1.43
Rot. Bonds3

About 1-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone

1-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone (PubChem CID 2474213) has the molecular formula C17H22ClN3O4S and a molecular weight of 399.90 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone
PubChem CID2474213
Molecular FormulaC17H22ClN3O4S
Molecular Weight399.90 g/mol
Exact Mass399.10
IUPAC Name1-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)CC1
InChIInChI=1S/C17H22ClN3O4S/c1-13(22)19-8-10-20(11-9-19)17(23)14-4-5-15(18)16(12-14)26(24,25)21-6-2-3-7-21/h4-5,12H,2-3,6-11H2,1H3
InChIKeyJPAOPDYLTIJQFL-UHFFFAOYSA-N
XLogP1.43
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone (CID 2474213) is 1-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)CC1.
What is the InChIKey of 1-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone?
The InChIKey is JPAOPDYLTIJQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O4S/c1-13(22)19-8-10-20(11-9-19)17(23)14-4-5-15(18)16(12-14)26(24,25)21-6-2-3-7-21/h4-5,12H,2-3,6-11H2,1H3.
What are the key properties of 1-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone?
1-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone has a molecular weight of 399.90 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2474213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).