(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one

C21H27N3O3S2 — CID 124719171

IUPAC(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C21H27N3O3S2/c1-17(24-11-5-9-19(24)20-10-6-16-28-20)21(25)22-12-14-23(15-13-22)29(26,27)18-7-3-2-4-8-18/h2-4,6-8,10,16-17,19H,5,9,11-15H2,1H3/t17-,19-/m0/s1
InChIKeyGJOLZHRPGPDNFT-HKUYNNGSSA-N
MW433.60 g/mol
LogP2.81
Rot. Bonds5

About (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one

(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one (PubChem CID 124719171) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
PubChem CID124719171
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC Name(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C21H27N3O3S2/c1-17(24-11-5-9-19(24)20-10-6-16-28-20)21(25)22-12-14-23(15-13-22)29(26,27)18-7-3-2-4-8-18/h2-4,6-8,10,16-17,19H,5,9,11-15H2,1H3/t17-,19-/m0/s1
InChIKeyGJOLZHRPGPDNFT-HKUYNNGSSA-N
XLogP2.81
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(4-phenylpiperazin-1-yl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
CID 25340767
(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
CID 124834514
(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
(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one
CID 124736674
(2R)-N-benzhydryl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
CID 11944117
(2S)-N-phenyl-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
CID 9446105
ethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 45353877
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 9249167
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
CID 107903486
(2S)-N-(1-adamantyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
CID 124839965
(2S)-N-(2-phenylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
CID 11944077
(2R)-N-pyrimidin-2-yl-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
CID 124829882

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one (CID 124719171) is (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one is C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC[C@H]1c1cccs1.
What is the InChIKey of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one?
The InChIKey is GJOLZHRPGPDNFT-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-17(24-11-5-9-19(24)20-10-6-16-28-20)21(25)22-12-14-23(15-13-22)29(26,27)18-7-3-2-4-8-18/h2-4,6-8,10,16-17,19H,5,9,11-15H2,1H3/t17-,19-/m0/s1.
What are the key properties of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one?
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one has a molecular weight of 433.60 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 124719171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).