N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide

C29H35N3O7S — CID 126211914

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4OC)CC3)cc2)cc1OC
InChIInChI=1S/C29H35N3O7S/c1-36-26-7-5-4-6-25(26)31-16-18-32(19-17-31)29(33)21-39-23-9-11-24(12-10-23)40(34,35)30-15-14-22-8-13-27(37-2)28(20-22)38-3/h4-13,20,30H,14-19,21H2,1-3H3
InChIKeyJLHVRXRVVDPQQG-UHFFFAOYSA-N
MW569.68 g/mol
LogP2.96
Rot. Bonds12

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide (PubChem CID 126211914) has the molecular formula C29H35N3O7S and a molecular weight of 569.68 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
PubChem CID126211914
Molecular FormulaC29H35N3O7S
Molecular Weight569.68 g/mol
Exact Mass569.22
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4OC)CC3)cc2)cc1OC
InChIInChI=1S/C29H35N3O7S/c1-36-26-7-5-4-6-25(26)31-16-18-32(19-17-31)29(33)21-39-23-9-11-24(12-10-23)40(34,35)30-15-14-22-8-13-27(37-2)28(20-22)38-3/h4-13,20,30H,14-19,21H2,1-3H3
InChIKeyJLHVRXRVVDPQQG-UHFFFAOYSA-N
XLogP2.96
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.68
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 126204977
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide
CID 126242055
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide
CID 2942380
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 4637289
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108506291
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 6457606
2-[4-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenoxy]-N-pentylacetamide
CID 126258628
2-[4-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 126206035
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 3850542
1-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 2715491
2-[4-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenoxy]-N-[(2R)-pentan-2-yl]acetamide
CID 126247258
2-[4-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 126240142

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide (CID 126211914) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide is COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4OC)CC3)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide?
The InChIKey is JLHVRXRVVDPQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O7S/c1-36-26-7-5-4-6-25(26)31-16-18-32(19-17-31)29(33)21-39-23-9-11-24(12-10-23)40(34,35)30-15-14-22-8-13-27(37-2)28(20-22)38-3/h4-13,20,30H,14-19,21H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide has a molecular weight of 569.68 g/mol, XLogP of 2.96, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide is sourced from PubChem (CID 126211914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).