N-[4-[2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]methanesulfonamide

C22H31N3O5S — CID 91345976

IUPACN-[4-[2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]methanesulfonamide
SMILESCOc1cccc(CN2CCN(CCOc3ccc(NS(C)(=O)=O)cc3)CC2)c1OC
InChIInChI=1S/C22H31N3O5S/c1-28-21-6-4-5-18(22(21)29-2)17-25-13-11-24(12-14-25)15-16-30-20-9-7-19(8-10-20)23-31(3,26)27/h4-10,23H,11-17H2,1-3H3
InChIKeyWWIRAJXNCBSYOA-UHFFFAOYSA-N
MW449.57 g/mol
LogP2.27
Rot. Bonds10

About N-[4-[2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]methanesulfonamide

N-[4-[2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]methanesulfonamide (PubChem CID 91345976) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is N-[4-[2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]methanesulfonamide
PubChem CID91345976
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC NameN-[4-[2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]methanesulfonamide
SMILESCOc1cccc(CN2CCN(CCOc3ccc(NS(C)(=O)=O)cc3)CC2)c1OC
InChIInChI=1S/C22H31N3O5S/c1-28-21-6-4-5-18(22(21)29-2)17-25-13-11-24(12-14-25)15-16-30-20-9-7-19(8-10-20)23-31(3,26)27/h4-10,23H,11-17H2,1-3H3
InChIKeyWWIRAJXNCBSYOA-UHFFFAOYSA-N
XLogP2.27
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol
CID 2223715
N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanesulfonamide
CID 3070132
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 770198
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine
CID 1126217
1-[2-(2-chlorophenoxy)ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 2948911
N-[6-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-(4-methoxyphenyl)acetamide
CID 42857454
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 17366969
3-[4-[(3-methoxy-2-propoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 54856112
1-[(2,4-difluoro-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperazine
CID 77090012
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367093
4-[2-(4-methoxyphenoxy)ethyl]-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 33252826
1-[(2,3-dimethoxyphenyl)methyl]-4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazine
CID 97159129

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]methanesulfonamide (CID 91345976) is N-[4-[2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]methanesulfonamide is COc1cccc(CN2CCN(CCOc3ccc(NS(C)(=O)=O)cc3)CC2)c1OC.
What is the InChIKey of N-[4-[2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]methanesulfonamide?
The InChIKey is WWIRAJXNCBSYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-28-21-6-4-5-18(22(21)29-2)17-25-13-11-24(12-14-25)15-16-30-20-9-7-19(8-10-20)23-31(3,26)27/h4-10,23H,11-17H2,1-3H3.
What are the key properties of N-[4-[2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]methanesulfonamide?
N-[4-[2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]methanesulfonamide has a molecular weight of 449.57 g/mol, XLogP of 2.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 91345976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).