1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one

C21H32FN3O3S — CID 53194146

IUPAC1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCCC1(N2CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)CCN(C(=O)C(C)C)C1
InChIInChI=1S/C21H32FN3O3S/c1-5-21(8-9-23(15-21)20(26)16(2)3)24-10-12-25(13-11-24)29(27,28)19-14-18(22)7-6-17(19)4/h6-7,14,16H,5,8-13,15H2,1-4H3
InChIKeySVTRMORVXXDNEV-UHFFFAOYSA-N
MW425.57 g/mol
LogP2.48
Rot. Bonds5

About 1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one

1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 53194146) has the molecular formula C21H32FN3O3S and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID53194146
Molecular FormulaC21H32FN3O3S
Molecular Weight425.57 g/mol
Exact Mass425.21
IUPAC Name1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCCC1(N2CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)CCN(C(=O)C(C)C)C1
InChIInChI=1S/C21H32FN3O3S/c1-5-21(8-9-23(15-21)20(26)16(2)3)24-10-12-25(13-11-24)29(27,28)19-14-18(22)7-6-17(19)4/h6-7,14,16H,5,8-13,15H2,1-4H3
InChIKeySVTRMORVXXDNEV-UHFFFAOYSA-N
XLogP2.48
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-[4-(4-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 95112195
3-[4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 53194150
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 51169740
(2-chloro-5-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone
CID 53194212
3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63149357
1-[(3R)-3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]propan-1-one
CID 95112181
N-cyclopropyl-2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 46457701
1-(5-fluoro-2-methylphenyl)sulfonyl-4-(1-phenylethyl)piperazine
CID 46100949
1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine
CID 145499915
(3S,4R)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410588
[1-(5-fluoro-2-methylphenyl)sulfonyl-4-(2-phenoxyethyl)piperidin-4-yl]methanol
CID 42303614
4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
CID 80672227

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one (CID 53194146) is 1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one is CCC1(N2CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)CCN(C(=O)C(C)C)C1.
What is the InChIKey of 1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is SVTRMORVXXDNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O3S/c1-5-21(8-9-23(15-21)20(26)16(2)3)24-10-12-25(13-11-24)29(27,28)19-14-18(22)7-6-17(19)4/h6-7,14,16H,5,8-13,15H2,1-4H3.
What are the key properties of 1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 425.57 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 53194146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).