(1-butylsulfonylpyrrolidin-2-yl)-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone

C15H27F2N3O3S — CID 49093145

IUPAC(1-butylsulfonylpyrrolidin-2-yl)-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
SMILESCCCCS(=O)(=O)N1CCCC1C(=O)N1CCN(CC(F)F)CC1
InChIInChI=1S/C15H27F2N3O3S/c1-2-3-11-24(22,23)20-6-4-5-13(20)15(21)19-9-7-18(8-10-19)12-14(16)17/h13-14H,2-12H2,1H3
InChIKeyQQOFFNPVKQUAKC-UHFFFAOYSA-N
MW367.46 g/mol
LogP0.99
Rot. Bonds7

About (1-butylsulfonylpyrrolidin-2-yl)-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone

(1-butylsulfonylpyrrolidin-2-yl)-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone (PubChem CID 49093145) has the molecular formula C15H27F2N3O3S and a molecular weight of 367.46 g/mol. Its IUPAC name is (1-butylsulfonylpyrrolidin-2-yl)-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-butylsulfonylpyrrolidin-2-yl)-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
PubChem CID49093145
Molecular FormulaC15H27F2N3O3S
Molecular Weight367.46 g/mol
Exact Mass367.17
IUPAC Name(1-butylsulfonylpyrrolidin-2-yl)-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
SMILESCCCCS(=O)(=O)N1CCCC1C(=O)N1CCN(CC(F)F)CC1
InChIInChI=1S/C15H27F2N3O3S/c1-2-3-11-24(22,23)20-6-4-5-13(20)15(21)19-9-7-18(8-10-19)12-14(16)17/h13-14H,2-12H2,1H3
InChIKeyQQOFFNPVKQUAKC-UHFFFAOYSA-N
XLogP0.99
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-butylsulfonylpyrrolidin-2-yl)-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of (1-butylsulfonylpyrrolidin-2-yl)-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone (CID 49093145) is (1-butylsulfonylpyrrolidin-2-yl)-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (1-butylsulfonylpyrrolidin-2-yl)-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for (1-butylsulfonylpyrrolidin-2-yl)-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone is CCCCS(=O)(=O)N1CCCC1C(=O)N1CCN(CC(F)F)CC1.
What is the InChIKey of (1-butylsulfonylpyrrolidin-2-yl)-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone?
The InChIKey is QQOFFNPVKQUAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F2N3O3S/c1-2-3-11-24(22,23)20-6-4-5-13(20)15(21)19-9-7-18(8-10-19)12-14(16)17/h13-14H,2-12H2,1H3.
What are the key properties of (1-butylsulfonylpyrrolidin-2-yl)-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone?
(1-butylsulfonylpyrrolidin-2-yl)-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone has a molecular weight of 367.46 g/mol, XLogP of 0.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylsulfonylpyrrolidin-2-yl)-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 49093145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).