4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide

C27H31N3O5S — CID 126149902

IUPAC4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N[C@H](C)c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C27H31N3O5S/c1-21(22-6-4-3-5-7-22)28-36(32,33)26-14-12-25(13-15-26)35-20-27(31)30-18-16-29(17-19-30)23-8-10-24(34-2)11-9-23/h3-15,21,28H,16-20H2,1-2H3/t21-/m1/s1
InChIKeyGMORVWKGYPQETJ-OAQYLSRUSA-N
MW509.63 g/mol
LogP3.46
Rot. Bonds9

About 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide

4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide (PubChem CID 126149902) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide
PubChem CID126149902
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Name4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N[C@H](C)c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C27H31N3O5S/c1-21(22-6-4-3-5-7-22)28-36(32,33)26-14-12-25(13-15-26)35-20-27(31)30-18-16-29(17-19-30)23-8-10-24(34-2)11-9-23/h3-15,21,28H,16-20H2,1-2H3/t21-/m1/s1
InChIKeyGMORVWKGYPQETJ-OAQYLSRUSA-N
XLogP3.46
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.46
H-Bond Donors ≤ 51
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-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 41140882
4-(2-oxo-2-piperidin-1-ylethoxy)-N-(1-phenylethyl)benzenesulfonamide
CID 2947715
4-[2-(azepan-1-yl)-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide
CID 4213059
ethyl 4-[2-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]piperazine-1-carboxylate
CID 126156286
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 1293061
N-[(2R)-butan-2-yl]-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 126210865
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 28552297
4-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 4092765
N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-methoxybenzenesulfonamide
CID 4108774
2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone
CID 113077730
N-[(4-methoxyphenyl)methyl]-2-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 1304675
3-chloro-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 126393741

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide (CID 126149902) is 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide is COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N[C@H](C)c4ccccc4)cc3)CC2)cc1.
What is the InChIKey of 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide?
The InChIKey is GMORVWKGYPQETJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-21(22-6-4-3-5-7-22)28-36(32,33)26-14-12-25(13-15-26)35-20-27(31)30-18-16-29(17-19-30)23-8-10-24(34-2)11-9-23/h3-15,21,28H,16-20H2,1-2H3/t21-/m1/s1.
What are the key properties of 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide?
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide has a molecular weight of 509.63 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 126149902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).