2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone

C16H21Cl2N3O3S — CID 9119720

IUPAC2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)N1CCCC1
InChIInChI=1S/C16H21Cl2N3O3S/c17-14-4-3-13(11-15(14)18)25(23,24)21-9-7-19(8-10-21)12-16(22)20-5-1-2-6-20/h3-4,11H,1-2,5-10,12H2
InChIKeyNVVWPIQYYYPETG-UHFFFAOYSA-N
MW406.34 g/mol
LogP1.92
Rot. Bonds4

About 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 9119720) has the molecular formula C16H21Cl2N3O3S and a molecular weight of 406.34 g/mol. Its IUPAC name is 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID9119720
Molecular FormulaC16H21Cl2N3O3S
Molecular Weight406.34 g/mol
Exact Mass405.07
IUPAC Name2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)N1CCCC1
InChIInChI=1S/C16H21Cl2N3O3S/c17-14-4-3-13(11-15(14)18)25(23,24)21-9-7-19(8-10-21)12-16(22)20-5-1-2-6-20/h3-4,11H,1-2,5-10,12H2
InChIKeyNVVWPIQYYYPETG-UHFFFAOYSA-N
XLogP1.92
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 9119720) is 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)N1CCCC1.
What is the InChIKey of 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is NVVWPIQYYYPETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O3S/c17-14-4-3-13(11-15(14)18)25(23,24)21-9-7-19(8-10-21)12-16(22)20-5-1-2-6-20/h3-4,11H,1-2,5-10,12H2.
What are the key properties of 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 406.34 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 9119720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).