4-benzylsulfonyl-N-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide

C21H27N3O5S — CID 55909086

IUPAC4-benzylsulfonyl-N-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1cc(CNC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc(OC)c1
InChIInChI=1S/C21H27N3O5S/c1-28-19-12-18(13-20(14-19)29-2)15-22-21(25)23-8-10-24(11-9-23)30(26,27)16-17-6-4-3-5-7-17/h3-7,12-14H,8-11,15-16H2,1-2H3,(H,22,25)
InChIKeyLGDBOEQALPEAJD-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.06
Rot. Bonds7

About 4-benzylsulfonyl-N-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide

4-benzylsulfonyl-N-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide (PubChem CID 55909086) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-benzylsulfonyl-N-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-benzylsulfonyl-N-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide
PubChem CID55909086
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name4-benzylsulfonyl-N-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1cc(CNC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc(OC)c1
InChIInChI=1S/C21H27N3O5S/c1-28-19-12-18(13-20(14-19)29-2)15-22-21(25)23-8-10-24(11-9-23)30(26,27)16-17-6-4-3-5-7-17/h3-7,12-14H,8-11,15-16H2,1-2H3,(H,22,25)
InChIKeyLGDBOEQALPEAJD-UHFFFAOYSA-N
XLogP2.06
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-benzylsulfonyl-N-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-benzylsulfonyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboxamide
CID 55809409
4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 27516632
4-benzylsulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 27539558
4-benzyl-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27517759
1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine
CID 110412395
4-benzylsulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8658304
N-[(3,5-dimethoxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 6734588
1-benzylsulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 8694199
N-benzyl-4-(4-methoxybenzoyl)-1,4-diazepane-1-carboxamide
CID 23935697
2-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 26624889
4-(dimethylsulfamoyl)-N-[(6-methoxynaphthalen-2-yl)methyl]piperazine-1-carboxamide
CID 33387816
4-[(4-methylphenyl)methylsulfonyl]-N-phenylpiperazine-1-carboxamide
CID 110637841

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-N-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-benzylsulfonyl-N-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide (CID 55909086) is 4-benzylsulfonyl-N-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-benzylsulfonyl-N-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-benzylsulfonyl-N-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide is COc1cc(CNC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc(OC)c1.
What is the InChIKey of 4-benzylsulfonyl-N-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is LGDBOEQALPEAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-28-19-12-18(13-20(14-19)29-2)15-22-21(25)23-8-10-24(11-9-23)30(26,27)16-17-6-4-3-5-7-17/h3-7,12-14H,8-11,15-16H2,1-2H3,(H,22,25).
What are the key properties of 4-benzylsulfonyl-N-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide?
4-benzylsulfonyl-N-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-N-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 55909086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).