1-ethylsulfonyl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid

C16H24N2O7S — CID 646194

IUPAC1-ethylsulfonyl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
SMILESCCS(=O)(=O)N1CCN(Cc2ccccc2OC)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H22N2O3S.C2H2O4/c1-3-20(17,18)16-10-8-15(9-11-16)12-13-6-4-5-7-14(13)19-2;3-1(4)2(5)6/h4-7H,3,8-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYJGPSQSTHVRYFN-UHFFFAOYSA-N
MW388.44 g/mol
LogP0.32
Rot. Bonds5

About 1-ethylsulfonyl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid

1-ethylsulfonyl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 646194) has the molecular formula C16H24N2O7S and a molecular weight of 388.44 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-ethylsulfonyl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID646194
Molecular FormulaC16H24N2O7S
Molecular Weight388.44 g/mol
Exact Mass388.13
IUPAC Name1-ethylsulfonyl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
SMILESCCS(=O)(=O)N1CCN(Cc2ccccc2OC)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H22N2O3S.C2H2O4/c1-3-20(17,18)16-10-8-15(9-11-16)12-13-6-4-5-7-14(13)19-2;3-1(4)2(5)6/h4-7H,3,8-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYJGPSQSTHVRYFN-UHFFFAOYSA-N
XLogP0.32
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

CID 652054
CID 652054
2-(2-((4-(Benzylsulfonyl)piperazin-1-yl)methyl)-4-chlorophenoxy)acetic acid
CID 11517780
1-(2-Ethoxy-benzyl)-4-methanesulfonyl-piperazine
CID 644759
1-Ethanesulfonyl-4-(2-ethoxy-benzyl)-piperazine
CID 648141
1-Benzenesulfonyl-4-(2-methoxy-benzyl)-piperazine
CID 9549334
1-(4-Methoxy-benzyl)-4-(2-methoxy-benzyl)-piperazine
CID 24761997
1-[(2-Methoxyphenyl)methyl]azepane;oxalic acid
CID 23724187
1-(2-Ethoxybenzyl)-4-(propylsulfonyl)piperazine
CID 770678
1-Benzyl-4-{1-[(4-methoxyphenyl)sulfonyl]-4-piperidinyl}piperazine oxalate
CID 2913637
1-Benzhydryl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 23724265
2-(2-((N-(4-butylbenzyl)methylsulfonamido)methyl)phenoxy)acetic acid
CID 45271234
1-Ethylsulfonyl-4-[1-(2-methoxyphenyl)ethyl]piperazine
CID 53559767

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-ethylsulfonyl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid (CID 646194) is 1-ethylsulfonyl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-ethylsulfonyl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-ethylsulfonyl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid is CCS(=O)(=O)N1CCN(Cc2ccccc2OC)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-ethylsulfonyl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is YJGPSQSTHVRYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S.C2H2O4/c1-3-20(17,18)16-10-8-15(9-11-16)12-13-6-4-5-7-14(13)19-2;3-1(4)2(5)6/h4-7H,3,8-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-ethylsulfonyl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid?
1-ethylsulfonyl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 388.44 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 646194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).