1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine

C15H21F2N3O2S — CID 47023387

IUPAC1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine
SMILESO=S(=O)(N1CCCC1)N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C15H21F2N3O2S/c16-14-5-3-4-13(15(14)17)12-18-8-10-20(11-9-18)23(21,22)19-6-1-2-7-19/h3-5H,1-2,6-12H2
InChIKeyKEAPSUNHFJMKQO-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.42
Rot. Bonds4

About 1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine

1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine (PubChem CID 47023387) has the molecular formula C15H21F2N3O2S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine
PubChem CID47023387
Molecular FormulaC15H21F2N3O2S
Molecular Weight345.42 g/mol
Exact Mass345.13
IUPAC Name1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine
SMILESO=S(=O)(N1CCCC1)N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C15H21F2N3O2S/c16-14-5-3-4-13(15(14)17)12-18-8-10-20(11-9-18)23(21,22)19-6-1-2-7-19/h3-5H,1-2,6-12H2
InChIKeyKEAPSUNHFJMKQO-UHFFFAOYSA-N
XLogP1.42
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine (CID 47023387) is 1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine is O=S(=O)(N1CCCC1)N1CCN(Cc2cccc(F)c2F)CC1.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine?
The InChIKey is KEAPSUNHFJMKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O2S/c16-14-5-3-4-13(15(14)17)12-18-8-10-20(11-9-18)23(21,22)19-6-1-2-7-19/h3-5H,1-2,6-12H2.
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine?
1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine has a molecular weight of 345.42 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine is sourced from PubChem (CID 47023387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).