1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(2-methyloxan-4-yl)sulfonylpiperazine

C18H35N3O3S — CID 128570123

IUPAC1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(2-methyloxan-4-yl)sulfonylpiperazine
SMILESCC1CC(S(=O)(=O)N2CCN(CCN3C(C)CCC3C)CC2)CCO1
InChIInChI=1S/C18H35N3O3S/c1-15-4-5-16(2)21(15)12-9-19-7-10-20(11-8-19)25(22,23)18-6-13-24-17(3)14-18/h15-18H,4-14H2,1-3H3
InChIKeyHVKOVVJWJUTLIC-UHFFFAOYSA-N
MW373.56 g/mol
LogP1.37
Rot. Bonds5

About 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(2-methyloxan-4-yl)sulfonylpiperazine

1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(2-methyloxan-4-yl)sulfonylpiperazine (PubChem CID 128570123) has the molecular formula C18H35N3O3S and a molecular weight of 373.56 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(2-methyloxan-4-yl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(2-methyloxan-4-yl)sulfonylpiperazine
PubChem CID128570123
Molecular FormulaC18H35N3O3S
Molecular Weight373.56 g/mol
Exact Mass373.24
IUPAC Name1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(2-methyloxan-4-yl)sulfonylpiperazine
SMILESCC1CC(S(=O)(=O)N2CCN(CCN3C(C)CCC3C)CC2)CCO1
InChIInChI=1S/C18H35N3O3S/c1-15-4-5-16(2)21(15)12-9-19-7-10-20(11-8-19)25(22,23)18-6-13-24-17(3)14-18/h15-18H,4-14H2,1-3H3
InChIKeyHVKOVVJWJUTLIC-UHFFFAOYSA-N
XLogP1.37
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.56
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(2-methyloxan-4-yl)sulfonylpiperazine?
The IUPAC name of 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(2-methyloxan-4-yl)sulfonylpiperazine (CID 128570123) is 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(2-methyloxan-4-yl)sulfonylpiperazine.
What is the SMILES notation for 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(2-methyloxan-4-yl)sulfonylpiperazine?
The canonical SMILES for 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(2-methyloxan-4-yl)sulfonylpiperazine is CC1CC(S(=O)(=O)N2CCN(CCN3C(C)CCC3C)CC2)CCO1.
What is the InChIKey of 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(2-methyloxan-4-yl)sulfonylpiperazine?
The InChIKey is HVKOVVJWJUTLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O3S/c1-15-4-5-16(2)21(15)12-9-19-7-10-20(11-8-19)25(22,23)18-6-13-24-17(3)14-18/h15-18H,4-14H2,1-3H3.
What are the key properties of 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(2-methyloxan-4-yl)sulfonylpiperazine?
1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(2-methyloxan-4-yl)sulfonylpiperazine has a molecular weight of 373.56 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(2-methyloxan-4-yl)sulfonylpiperazine is sourced from PubChem (CID 128570123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).