4-benzylsulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide

C21H27N3O4S — CID 27539558

IUPAC4-benzylsulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
SMILESCOc1ccccc1CCNC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H27N3O4S/c1-28-20-10-6-5-9-19(20)11-12-22-21(25)23-13-15-24(16-14-23)29(26,27)17-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3,(H,22,25)
InChIKeyFCTLAJJKTOJWPM-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.09
Rot. Bonds7

About 4-benzylsulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide

4-benzylsulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide (PubChem CID 27539558) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-benzylsulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-benzylsulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
PubChem CID27539558
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name4-benzylsulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
SMILESCOc1ccccc1CCNC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H27N3O4S/c1-28-20-10-6-5-9-19(20)11-12-22-21(25)23-13-15-24(16-14-23)29(26,27)17-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3,(H,22,25)
InChIKeyFCTLAJJKTOJWPM-UHFFFAOYSA-N
XLogP2.09
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-methoxyphenyl)ethyl]-4-propan-2-ylpiperazine-1-carboxamide
CID 113103333
N-[2-(2-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylpropanamide
CID 110343167
N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 82091281
4-benzylsulfonyl-N-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 55909086
4-(adamantane-1-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 47016204
N-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 46652275
N-(2-methoxyethyl)-4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 110616485
4-[(4-fluorophenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide
CID 110811161
N-[2-(2-methoxyphenyl)ethyl]-4-pyrazin-2-ylpiperazine-1-carboxamide
CID 33384548
4-(5-chloro-2-methylphenyl)-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 27539448
1-(2-methoxyethylsulfonyl)-N-[2-(2-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 110335435
N-benzyl-4-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 858309

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-benzylsulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide (CID 27539558) is 4-benzylsulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-benzylsulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-benzylsulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide is COc1ccccc1CCNC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 4-benzylsulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is FCTLAJJKTOJWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-28-20-10-6-5-9-19(20)11-12-22-21(25)23-13-15-24(16-14-23)29(26,27)17-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3,(H,22,25).
What are the key properties of 4-benzylsulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide?
4-benzylsulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 417.53 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 27539558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).