2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-N-phenylbenzenesulfonamide

C27H31N3O5S — CID 126391031

IUPAC2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-N-phenylbenzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CN(c3ccccc3)S(=O)(=O)c3cc(C)ccc3OC)CC2)cc1
InChIInChI=1S/C27H31N3O5S/c1-21-9-14-25(35-3)26(19-21)36(32,33)30(23-7-5-4-6-8-23)20-27(31)29-17-15-28(16-18-29)22-10-12-24(34-2)13-11-22/h4-14,19H,15-18,20H2,1-3H3
InChIKeyFMQVRHAIXXJVIF-UHFFFAOYSA-N
MW509.63 g/mol
LogP3.56
Rot. Bonds8

About 2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-N-phenylbenzenesulfonamide

2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-N-phenylbenzenesulfonamide (PubChem CID 126391031) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is 2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-N-phenylbenzenesulfonamide
PubChem CID126391031
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Name2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-N-phenylbenzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CN(c3ccccc3)S(=O)(=O)c3cc(C)ccc3OC)CC2)cc1
InChIInChI=1S/C27H31N3O5S/c1-21-9-14-25(35-3)26(19-21)36(32,33)30(23-7-5-4-6-8-23)20-27(31)29-17-15-28(16-18-29)22-10-12-24(34-2)13-11-22/h4-14,19H,15-18,20H2,1-3H3
InChIKeyFMQVRHAIXXJVIF-UHFFFAOYSA-N
XLogP3.56
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.56
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

2-methoxy-5-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-phenylbenzenesulfonamide
CID 2981959
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide
CID 126390694
4-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide
CID 30266245
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide
CID 2971614
2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-methyl-N-phenylacetamide
CID 100796962
N-ethyl-2-methoxy-5-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2990016
N-(3-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 28589854
N-(4-methoxyphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2896526
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2-methoxy-5-methylbenzenesulfonamide
CID 126397919
2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-methyl-N-phenylacetamide
CID 100796017
N-(2-methoxy-5-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 1148586
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 1251467

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of 2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-N-phenylbenzenesulfonamide (CID 126391031) is 2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-N-phenylbenzenesulfonamide is COc1ccc(N2CCN(C(=O)CN(c3ccccc3)S(=O)(=O)c3cc(C)ccc3OC)CC2)cc1.
What is the InChIKey of 2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-N-phenylbenzenesulfonamide?
The InChIKey is FMQVRHAIXXJVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-21-9-14-25(35-3)26(19-21)36(32,33)30(23-7-5-4-6-8-23)20-27(31)29-17-15-28(16-18-29)22-10-12-24(34-2)13-11-22/h4-14,19H,15-18,20H2,1-3H3.
What are the key properties of 2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-N-phenylbenzenesulfonamide?
2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-N-phenylbenzenesulfonamide has a molecular weight of 509.63 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 126391031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).