4-benzylsulfonyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboxamide

C22H29N3O4S — CID 55809409

IUPAC4-benzylsulfonyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCCCOc1cccc(CNC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H29N3O4S/c1-2-15-29-21-10-6-9-20(16-21)17-23-22(26)24-11-13-25(14-12-24)30(27,28)18-19-7-4-3-5-8-19/h3-10,16H,2,11-15,17-18H2,1H3,(H,23,26)
InChIKeyOYWGJFYAVOQXRG-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.83
Rot. Bonds8

About 4-benzylsulfonyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboxamide

4-benzylsulfonyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboxamide (PubChem CID 55809409) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-benzylsulfonyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-benzylsulfonyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboxamide
PubChem CID55809409
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name4-benzylsulfonyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCCCOc1cccc(CNC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H29N3O4S/c1-2-15-29-21-10-6-9-20(16-21)17-23-22(26)24-11-13-25(14-12-24)30(27,28)18-19-7-4-3-5-8-19/h3-10,16H,2,11-15,17-18H2,1H3,(H,23,26)
InChIKeyOYWGJFYAVOQXRG-UHFFFAOYSA-N
XLogP2.83
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzylsulfonyl-N-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 55909086
N-[(3-propoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 55809474
4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 27516632
1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-methylphenoxy)propan-1-one
CID 9298614
1-(4-benzylsulfonylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 9298890
2-(3-acetylphenoxy)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 9298679
1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 70941063
4-benzyl-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27517759
1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(3-propoxyphenyl)methyl]urea
CID 55808225
4-benzylsulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 27539558
4-[(4-methylphenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide
CID 110811156
N-[(3-ethoxyphenyl)methyl]-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
CID 78887706

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-benzylsulfonyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboxamide (CID 55809409) is 4-benzylsulfonyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-benzylsulfonyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-benzylsulfonyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboxamide is CCCOc1cccc(CNC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1.
What is the InChIKey of 4-benzylsulfonyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is OYWGJFYAVOQXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-2-15-29-21-10-6-9-20(16-21)17-23-22(26)24-11-13-25(14-12-24)30(27,28)18-19-7-4-3-5-8-19/h3-10,16H,2,11-15,17-18H2,1H3,(H,23,26).
What are the key properties of 4-benzylsulfonyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboxamide?
4-benzylsulfonyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 431.56 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 55809409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).