1-[(3S)-3-[4-(4-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one

C21H32ClN3O3S — CID 95112195

IUPAC1-[(3S)-3-[4-(4-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC[C@]1(N2CCN(S(=O)(=O)c3ccc(Cl)cc3C)CC2)CCN(C(=O)C(C)C)C1
InChIInChI=1S/C21H32ClN3O3S/c1-5-21(8-9-23(15-21)20(26)16(2)3)24-10-12-25(13-11-24)29(27,28)19-7-6-18(22)14-17(19)4/h6-7,14,16H,5,8-13,15H2,1-4H3/t21-/m0/s1
InChIKeyCYPAFXZVDKDBFX-NRFANRHFSA-N
MW442.03 g/mol
LogP2.99
Rot. Bonds5

About 1-[(3S)-3-[4-(4-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one

1-[(3S)-3-[4-(4-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 95112195) has the molecular formula C21H32ClN3O3S and a molecular weight of 442.03 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(4-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[4-(4-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID95112195
Molecular FormulaC21H32ClN3O3S
Molecular Weight442.03 g/mol
Exact Mass441.19
IUPAC Name1-[(3S)-3-[4-(4-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC[C@]1(N2CCN(S(=O)(=O)c3ccc(Cl)cc3C)CC2)CCN(C(=O)C(C)C)C1
InChIInChI=1S/C21H32ClN3O3S/c1-5-21(8-9-23(15-21)20(26)16(2)3)24-10-12-25(13-11-24)29(27,28)19-7-6-18(22)14-17(19)4/h6-7,14,16H,5,8-13,15H2,1-4H3/t21-/m0/s1
InChIKeyCYPAFXZVDKDBFX-NRFANRHFSA-N
XLogP2.99
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.03
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 53194146
1-[(3R)-3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]propan-1-one
CID 95112181
3-[4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 53194150
3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide
CID 53194172
1-[3-ethyl-3-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 91925131
3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63149357
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 26202318
(4-chloro-2-methoxyphenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone
CID 53194204
[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119964008
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 51169740
1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031664
(3S)-3-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide
CID 95112221

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-(4-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3S)-3-[4-(4-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one (CID 95112195) is 1-[(3S)-3-[4-(4-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-[4-(4-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-[4-(4-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one is CC[C@]1(N2CCN(S(=O)(=O)c3ccc(Cl)cc3C)CC2)CCN(C(=O)C(C)C)C1.
What is the InChIKey of 1-[(3S)-3-[4-(4-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is CYPAFXZVDKDBFX-NRFANRHFSA-N. The full InChI is InChI=1S/C21H32ClN3O3S/c1-5-21(8-9-23(15-21)20(26)16(2)3)24-10-12-25(13-11-24)29(27,28)19-7-6-18(22)14-17(19)4/h6-7,14,16H,5,8-13,15H2,1-4H3/t21-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-(4-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one?
1-[(3S)-3-[4-(4-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 442.03 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-(4-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 95112195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).