[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C24H31N3O5S — CID 30128051

IUPAC[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(OC)ccc3C)CC2)cc1
InChIInChI=1S/C24H31N3O5S/c1-18-6-9-21(32-3)17-23(18)33(29,30)27-12-4-5-22(27)24(28)26-15-13-25(14-16-26)19-7-10-20(31-2)11-8-19/h6-11,17,22H,4-5,12-16H2,1-3H3/t22-/m0/s1
InChIKeyNOPYGOHTLIBURA-QFIPXVFZSA-N
MW473.60 g/mol
LogP2.51
Rot. Bonds6

About [(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 30128051) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is [(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID30128051
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(OC)ccc3C)CC2)cc1
InChIInChI=1S/C24H31N3O5S/c1-18-6-9-21(32-3)17-23(18)33(29,30)27-12-4-5-22(27)24(28)26-15-13-25(14-16-26)19-7-10-20(31-2)11-8-19/h6-11,17,22H,4-5,12-16H2,1-3H3/t22-/m0/s1
InChIKeyNOPYGOHTLIBURA-QFIPXVFZSA-N
XLogP2.51
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 30128027
(4-ethylpiperazin-1-yl)-[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 30128102
(4-benzhydrylpiperazin-1-yl)-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 30128010
(2R)-N-tert-butyl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30127642
N-tert-butyl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43888288
[(2S)-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110285952
1-(5-methoxy-2-methylphenyl)sulfonyl-N-propylpyrrolidine-2-carboxamide
CID 43888284
(2S)-N,N-diethyl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30127968
1-(5-methoxy-2-methylphenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 43888306
(2S)-N-(2,6-difluorophenyl)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30127867
[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 51307385
(2S)-N-benzhydryl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30128206

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 30128051) is [(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(OC)ccc3C)CC2)cc1.
What is the InChIKey of [(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is NOPYGOHTLIBURA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-18-6-9-21(32-3)17-23(18)33(29,30)27-12-4-5-22(27)24(28)26-15-13-25(14-16-26)19-7-10-20(31-2)11-8-19/h6-11,17,22H,4-5,12-16H2,1-3H3/t22-/m0/s1.
What are the key properties of [(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 473.60 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 30128051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).