(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one

C22H29N3O3S2 — CID 124736674

IUPAC(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)N3CCC[C@H]3c3ccsc3)CC2)cc1
InChIInChI=1S/C22H29N3O3S2/c1-17-5-7-20(8-6-17)30(27,28)24-13-11-23(12-14-24)22(26)18(2)25-10-3-4-21(25)19-9-15-29-16-19/h5-9,15-16,18,21H,3-4,10-14H2,1-2H3/t18-,21-/m0/s1
InChIKeyPBROKNQRNLRGII-RXVVDRJESA-N
MW447.63 g/mol
LogP3.12
Rot. Bonds5

About (2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one

(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one (PubChem CID 124736674) has the molecular formula C22H29N3O3S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is (2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one
PubChem CID124736674
Molecular FormulaC22H29N3O3S2
Molecular Weight447.63 g/mol
Exact Mass447.17
IUPAC Name(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)N3CCC[C@H]3c3ccsc3)CC2)cc1
InChIInChI=1S/C22H29N3O3S2/c1-17-5-7-20(8-6-17)30(27,28)24-13-11-23(12-14-24)22(26)18(2)25-10-3-4-21(25)19-9-15-29-16-19/h5-9,15-16,18,21H,3-4,10-14H2,1-2H3/t18-,21-/m0/s1
InChIKeyPBROKNQRNLRGII-RXVVDRJESA-N
XLogP3.12
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
CID 124719171
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one
CID 124733339
(2R)-1-propan-2-yl-2-thiophen-3-ylpyrrolidine
CID 124500963
(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 93239817
N-[2-(4-sulfamoylphenyl)ethyl]-2-(2-thiophen-3-ylpyrrolidin-1-yl)propanamide
CID 47055897
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
1-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19470992
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2-thiophen-3-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 55777117
2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797979
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 55792658
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 25362321
N-(4-methylphenyl)-2-[1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylacetamide
CID 43054521

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one (CID 124736674) is (2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)N3CCC[C@H]3c3ccsc3)CC2)cc1.
What is the InChIKey of (2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one?
The InChIKey is PBROKNQRNLRGII-RXVVDRJESA-N. The full InChI is InChI=1S/C22H29N3O3S2/c1-17-5-7-20(8-6-17)30(27,28)24-13-11-23(12-14-24)22(26)18(2)25-10-3-4-21(25)19-9-15-29-16-19/h5-9,15-16,18,21H,3-4,10-14H2,1-2H3/t18-,21-/m0/s1.
What are the key properties of (2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one?
(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one has a molecular weight of 447.63 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 124736674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).