N-benzyl-2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylbenzenesulfonamide

C28H33N3O5S — CID 3954808

IUPACN-benzyl-2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylbenzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)CC1
InChIInChI=1S/C28H33N3O5S/c1-22-13-14-26(36-3)27(19-22)37(33,34)31(20-23-9-5-4-6-10-23)21-28(32)30-17-15-29(16-18-30)24-11-7-8-12-25(24)35-2/h4-14,19H,15-18,20-21H2,1-3H3
InChIKeyQLBXFTHVROWXAE-UHFFFAOYSA-N
MW523.66 g/mol
LogP3.55
Rot. Bonds9

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

N-benzyl-2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylbenzenesulfonamide (PubChem CID 3954808) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-benzyl-2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylbenzenesulfonamide
PubChem CID3954808
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC NameN-benzyl-2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylbenzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)CC1
InChIInChI=1S/C28H33N3O5S/c1-22-13-14-26(36-3)27(19-22)37(33,34)31(20-23-9-5-4-6-10-23)21-28(32)30-17-15-29(16-18-30)24-11-7-8-12-25(24)35-2/h4-14,19H,15-18,20-21H2,1-3H3
InChIKeyQLBXFTHVROWXAE-UHFFFAOYSA-N
XLogP3.55
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate
CID 3488017
N-benzyl-2-methoxy-5-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 2217894
N-benzyl-4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 2925414
N-ethyl-2-methoxy-5-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2990016
2,5-dimethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 45375573
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide
CID 1021969
N-benzyl-N-(2-hydrazinyl-2-oxoethyl)-2-methoxy-5-methylbenzenesulfonamide
CID 3496872
2-methoxy-5-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-phenylbenzenesulfonamide
CID 2981959
N-benzyl-N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 133180007
N-ethyl-2-methoxy-5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 2986189
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide
CID 2971614
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(4-methylphenyl)acetamide
CID 3898762

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylbenzenesulfonamide (CID 3954808) is N-benzyl-2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylbenzenesulfonamide is COc1ccccc1N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)CC1.
What is the InChIKey of N-benzyl-2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylbenzenesulfonamide?
The InChIKey is QLBXFTHVROWXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-22-13-14-26(36-3)27(19-22)37(33,34)31(20-23-9-5-4-6-10-23)21-28(32)30-17-15-29(16-18-30)24-11-7-8-12-25(24)35-2/h4-14,19H,15-18,20-21H2,1-3H3.
What are the key properties of N-benzyl-2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylbenzenesulfonamide?
N-benzyl-2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylbenzenesulfonamide has a molecular weight of 523.66 g/mol, XLogP of 3.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylbenzenesulfonamide is sourced from PubChem (CID 3954808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).