[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone

C21H27N3O4S2 — CID 31475492

IUPAC[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(Cc3ccsc3)CC2)cc1
InChIInChI=1S/C21H27N3O4S2/c1-28-18-4-6-19(7-5-18)30(26,27)24-9-2-3-20(24)21(25)23-12-10-22(11-13-23)15-17-8-14-29-16-17/h4-8,14,16,20H,2-3,9-13,15H2,1H3/t20-/m1/s1
InChIKeyHZGURDJATUTPLB-HXUWFJFHSA-N
MW449.60 g/mol
LogP2.25
Rot. Bonds6

About [(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone

[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 31475492) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is [(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID31475492
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC Name[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(Cc3ccsc3)CC2)cc1
InChIInChI=1S/C21H27N3O4S2/c1-28-18-4-6-19(7-5-18)30(26,27)24-9-2-3-20(24)21(25)23-12-10-22(11-13-23)15-17-8-14-29-16-17/h4-8,14,16,20H,2-3,9-13,15H2,1H3/t20-/m1/s1
InChIKeyHZGURDJATUTPLB-HXUWFJFHSA-N
XLogP2.25
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 46510274
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone
CID 55431186
[(2S)-1-(benzenesulfonyl)piperidin-2-yl]-(4-benzylpiperazin-1-yl)methanone
CID 1190427
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 41067841
(2-amino-2-oxoethyl) (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11934998
(4-ethylpiperazin-1-yl)-[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 30128102
4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid
CID 22645039
1-(4-methoxyphenyl)sulfonyl-N'-(2-phenylacetyl)pyrrolidine-2-carbohydrazide
CID 42916304
(2S)-1-(4-methylphenyl)sulfonyl-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
CID 55940980
[4-(thiophen-3-ylmethyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 31383525
(4-ethylpiperazin-1-yl)-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanone
CID 2320019
cyclopropyl-[2-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 55630204

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone (CID 31475492) is [(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone is COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(Cc3ccsc3)CC2)cc1.
What is the InChIKey of [(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is HZGURDJATUTPLB-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-28-18-4-6-19(7-5-18)30(26,27)24-9-2-3-20(24)21(25)23-12-10-22(11-13-23)15-17-8-14-29-16-17/h4-8,14,16,20H,2-3,9-13,15H2,1H3/t20-/m1/s1.
What are the key properties of [(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 449.60 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 31475492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).