[(1R)-2-[4-[2-methoxy-5-[methyl(2-phenylethyl)sulfamoyl]phenyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate

C30H35N3O6S — CID 98418772

IUPAC[(1R)-2-[4-[2-methoxy-5-[methyl(2-phenylethyl)sulfamoyl]phenyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate
SMILESCOc1ccc(S(=O)(=O)N(C)CCc2ccccc2)cc1N1CCN(C(=O)[C@H](OC(C)=O)c2ccccc2)CC1
InChIInChI=1S/C30H35N3O6S/c1-23(34)39-29(25-12-8-5-9-13-25)30(35)33-20-18-32(19-21-33)27-22-26(14-15-28(27)38-3)40(36,37)31(2)17-16-24-10-6-4-7-11-24/h4-15,22,29H,16-21H2,1-3H3/t29-/m1/s1
InChIKeyBCSOHDVEBUYNQP-GDLZYMKVSA-N
MW565.69 g/mol
LogP3.51
Rot. Bonds10

About [(1R)-2-[4-[2-methoxy-5-[methyl(2-phenylethyl)sulfamoyl]phenyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate

[(1R)-2-[4-[2-methoxy-5-[methyl(2-phenylethyl)sulfamoyl]phenyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate (PubChem CID 98418772) has the molecular formula C30H35N3O6S and a molecular weight of 565.69 g/mol. Its IUPAC name is [(1R)-2-[4-[2-methoxy-5-[methyl(2-phenylethyl)sulfamoyl]phenyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-[4-[2-methoxy-5-[methyl(2-phenylethyl)sulfamoyl]phenyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate
PubChem CID98418772
Molecular FormulaC30H35N3O6S
Molecular Weight565.69 g/mol
Exact Mass565.22
IUPAC Name[(1R)-2-[4-[2-methoxy-5-[methyl(2-phenylethyl)sulfamoyl]phenyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate
SMILESCOc1ccc(S(=O)(=O)N(C)CCc2ccccc2)cc1N1CCN(C(=O)[C@H](OC(C)=O)c2ccccc2)CC1
InChIInChI=1S/C30H35N3O6S/c1-23(34)39-29(25-12-8-5-9-13-25)30(35)33-20-18-32(19-21-33)27-22-26(14-15-28(27)38-3)40(36,37)31(2)17-16-24-10-6-4-7-11-24/h4-15,22,29H,16-21H2,1-3H3/t29-/m1/s1
InChIKeyBCSOHDVEBUYNQP-GDLZYMKVSA-N
XLogP3.51
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.69
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
CID 46088701
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088653
3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 46088777
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide
CID 46088570
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088483
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088484
3-[4-(6-chlorohexanoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088655
ethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate
CID 46088651
4-methoxy-1-N,3-N-dimethyl-1-N,3-N-bis(2-phenylethyl)benzene-1,3-disulfonamide
CID 141141198
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide
CID 46088839
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide
CID 1021969
N,N-diethyl-4-methoxy-3-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]benzenesulfonamide
CID 42691438

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[4-[2-methoxy-5-[methyl(2-phenylethyl)sulfamoyl]phenyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate?
The IUPAC name of [(1R)-2-[4-[2-methoxy-5-[methyl(2-phenylethyl)sulfamoyl]phenyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate (CID 98418772) is [(1R)-2-[4-[2-methoxy-5-[methyl(2-phenylethyl)sulfamoyl]phenyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate.
What is the SMILES notation for [(1R)-2-[4-[2-methoxy-5-[methyl(2-phenylethyl)sulfamoyl]phenyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate?
The canonical SMILES for [(1R)-2-[4-[2-methoxy-5-[methyl(2-phenylethyl)sulfamoyl]phenyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate is COc1ccc(S(=O)(=O)N(C)CCc2ccccc2)cc1N1CCN(C(=O)[C@H](OC(C)=O)c2ccccc2)CC1.
What is the InChIKey of [(1R)-2-[4-[2-methoxy-5-[methyl(2-phenylethyl)sulfamoyl]phenyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate?
The InChIKey is BCSOHDVEBUYNQP-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H35N3O6S/c1-23(34)39-29(25-12-8-5-9-13-25)30(35)33-20-18-32(19-21-33)27-22-26(14-15-28(27)38-3)40(36,37)31(2)17-16-24-10-6-4-7-11-24/h4-15,22,29H,16-21H2,1-3H3/t29-/m1/s1.
What are the key properties of [(1R)-2-[4-[2-methoxy-5-[methyl(2-phenylethyl)sulfamoyl]phenyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate?
[(1R)-2-[4-[2-methoxy-5-[methyl(2-phenylethyl)sulfamoyl]phenyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate has a molecular weight of 565.69 g/mol, XLogP of 3.51, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[4-[2-methoxy-5-[methyl(2-phenylethyl)sulfamoyl]phenyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 98418772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).