4-ethoxy-N-[(2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide

C29H35N3O5S — CID 94862919

IUPAC4-ethoxy-N-[(2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1C
InChIInChI=1S/C29H35N3O5S/c1-4-37-28-15-14-26(20-22(28)2)38(34,35)30-27(21-23-8-6-5-7-9-23)29(33)32-18-16-31(17-19-32)24-10-12-25(36-3)13-11-24/h5-15,20,27,30H,4,16-19,21H2,1-3H3/t27-/m1/s1
InChIKeyCYSKWTONSYOGGS-HHHXNRCGSA-N
MW537.68 g/mol
LogP3.64
Rot. Bonds10

About 4-ethoxy-N-[(2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide

4-ethoxy-N-[(2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide (PubChem CID 94862919) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is 4-ethoxy-N-[(2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[(2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide
PubChem CID94862919
Molecular FormulaC29H35N3O5S
Molecular Weight537.68 g/mol
Exact Mass537.23
IUPAC Name4-ethoxy-N-[(2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1C
InChIInChI=1S/C29H35N3O5S/c1-4-37-28-15-14-26(20-22(28)2)38(34,35)30-27(21-23-8-6-5-7-9-23)29(33)32-18-16-31(17-19-32)24-10-12-25(36-3)13-11-24/h5-15,20,27,30H,4,16-19,21H2,1-3H3/t27-/m1/s1
InChIKeyCYSKWTONSYOGGS-HHHXNRCGSA-N
XLogP3.64
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 53.64
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

3,4-dimethoxy-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 94862831
4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 43889062
4-methoxy-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 30143818
ethyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate
CID 43889105
ethyl 4-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate
CID 30144079
4-ethoxy-N-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide
CID 30144107
N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxy-3-methylbenzenesulfonamide
CID 30144179
4-ethoxy-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide
CID 43889098
1-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxamide
CID 30144017
4-ethoxy-N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30144454
ethyl 1-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
CID 30144014
N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3,4-dimethoxybenzenesulfonamide
CID 30143135

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[(2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide (CID 94862919) is 4-ethoxy-N-[(2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[(2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[(2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide is CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1C.
What is the InChIKey of 4-ethoxy-N-[(2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide?
The InChIKey is CYSKWTONSYOGGS-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-4-37-28-15-14-26(20-22(28)2)38(34,35)30-27(21-23-8-6-5-7-9-23)29(33)32-18-16-31(17-19-32)24-10-12-25(36-3)13-11-24/h5-15,20,27,30H,4,16-19,21H2,1-3H3/t27-/m1/s1.
What are the key properties of 4-ethoxy-N-[(2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide?
4-ethoxy-N-[(2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide has a molecular weight of 537.68 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 94862919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).