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

C18H27N3O3S — CID 4787641

IUPAC2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCC3)CC2)c(C)c1
InChIInChI=1S/C18H27N3O3S/c1-15-5-6-17(16(2)13-15)25(23,24)21-11-9-19(10-12-21)14-18(22)20-7-3-4-8-20/h5-6,13H,3-4,7-12,14H2,1-2H3
InChIKeyLVVSBWFHEKEHAW-UHFFFAOYSA-N
MW365.50 g/mol
LogP1.23
Rot. Bonds4

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

2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 4787641) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID4787641
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCC3)CC2)c(C)c1
InChIInChI=1S/C18H27N3O3S/c1-15-5-6-17(16(2)13-15)25(23,24)21-11-9-19(10-12-21)14-18(22)20-7-3-4-8-20/h5-6,13H,3-4,7-12,14H2,1-2H3
InChIKeyLVVSBWFHEKEHAW-UHFFFAOYSA-N
XLogP1.23
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 4787641) is 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCC3)CC2)c(C)c1.
What is the InChIKey of 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is LVVSBWFHEKEHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-15-5-6-17(16(2)13-15)25(23,24)21-11-9-19(10-12-21)14-18(22)20-7-3-4-8-20/h5-6,13H,3-4,7-12,14H2,1-2H3.
What are the key properties of 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 365.50 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 4787641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).