(2-methyl-4-piperazin-1-ylsulfonylphenyl) (2R)-2-(4-pyrrolidin-1-ylphenyl)butanoate

C25H33N3O4S — CID 67604999

IUPAC(2-methyl-4-piperazin-1-ylsulfonylphenyl) (2R)-2-(4-pyrrolidin-1-ylphenyl)butanoate
SMILESCC[C@@H](C(=O)Oc1ccc(S(=O)(=O)N2CCNCC2)cc1C)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C25H33N3O4S/c1-3-23(20-6-8-21(9-7-20)27-14-4-5-15-27)25(29)32-24-11-10-22(18-19(24)2)33(30,31)28-16-12-26-13-17-28/h6-11,18,23,26H,3-5,12-17H2,1-2H3/t23-/m1/s1
InChIKeyCOKFOXCSCHADDX-HSZRJFAPSA-N
MW471.62 g/mol
LogP3.29
Rot. Bonds7

About (2-methyl-4-piperazin-1-ylsulfonylphenyl) (2R)-2-(4-pyrrolidin-1-ylphenyl)butanoate

(2-methyl-4-piperazin-1-ylsulfonylphenyl) (2R)-2-(4-pyrrolidin-1-ylphenyl)butanoate (PubChem CID 67604999) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is (2-methyl-4-piperazin-1-ylsulfonylphenyl) (2R)-2-(4-pyrrolidin-1-ylphenyl)butanoate.

Molecular Properties

Compound Name(2-methyl-4-piperazin-1-ylsulfonylphenyl) (2R)-2-(4-pyrrolidin-1-ylphenyl)butanoate
PubChem CID67604999
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name(2-methyl-4-piperazin-1-ylsulfonylphenyl) (2R)-2-(4-pyrrolidin-1-ylphenyl)butanoate
SMILESCC[C@@H](C(=O)Oc1ccc(S(=O)(=O)N2CCNCC2)cc1C)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C25H33N3O4S/c1-3-23(20-6-8-21(9-7-20)27-14-4-5-15-27)25(29)32-24-11-10-22(18-19(24)2)33(30,31)28-16-12-26-13-17-28/h6-11,18,23,26H,3-5,12-17H2,1-2H3/t23-/m1/s1
InChIKeyCOKFOXCSCHADDX-HSZRJFAPSA-N
XLogP3.29
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(3,5-dimethoxyphenyl)sulfamoyl]-2-methylphenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate
CID 154526179
[2-methyl-4-(2-piperidin-1-ylethylsulfamoyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate
CID 67595344
[4-(3-azabicyclo[3.2.2]nonan-3-ylsulfonyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate
CID 67597718
1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963163
[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylphenyl] 2-[4-[butyl(methyl)amino]phenyl]butanoate
CID 67599241
1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane
CID 87027482
2-(4-pyrrolidin-1-ylphenyl)butanoic acid
CID 19599631
4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703692
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane
CID 119963333
1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine
CID 119961758
2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)-1-pyrrolidin-1-ylethanone
CID 3161694
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963332

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-piperazin-1-ylsulfonylphenyl) (2R)-2-(4-pyrrolidin-1-ylphenyl)butanoate?
The IUPAC name of (2-methyl-4-piperazin-1-ylsulfonylphenyl) (2R)-2-(4-pyrrolidin-1-ylphenyl)butanoate (CID 67604999) is (2-methyl-4-piperazin-1-ylsulfonylphenyl) (2R)-2-(4-pyrrolidin-1-ylphenyl)butanoate.
What is the SMILES notation for (2-methyl-4-piperazin-1-ylsulfonylphenyl) (2R)-2-(4-pyrrolidin-1-ylphenyl)butanoate?
The canonical SMILES for (2-methyl-4-piperazin-1-ylsulfonylphenyl) (2R)-2-(4-pyrrolidin-1-ylphenyl)butanoate is CC[C@@H](C(=O)Oc1ccc(S(=O)(=O)N2CCNCC2)cc1C)c1ccc(N2CCCC2)cc1.
What is the InChIKey of (2-methyl-4-piperazin-1-ylsulfonylphenyl) (2R)-2-(4-pyrrolidin-1-ylphenyl)butanoate?
The InChIKey is COKFOXCSCHADDX-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-3-23(20-6-8-21(9-7-20)27-14-4-5-15-27)25(29)32-24-11-10-22(18-19(24)2)33(30,31)28-16-12-26-13-17-28/h6-11,18,23,26H,3-5,12-17H2,1-2H3/t23-/m1/s1.
What are the key properties of (2-methyl-4-piperazin-1-ylsulfonylphenyl) (2R)-2-(4-pyrrolidin-1-ylphenyl)butanoate?
(2-methyl-4-piperazin-1-ylsulfonylphenyl) (2R)-2-(4-pyrrolidin-1-ylphenyl)butanoate has a molecular weight of 471.62 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-piperazin-1-ylsulfonylphenyl) (2R)-2-(4-pyrrolidin-1-ylphenyl)butanoate is sourced from PubChem (CID 67604999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).