2,6-dimethoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol;oxalic acid

C16H24N2O9S — CID 17366102

IUPAC2,6-dimethoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol;oxalic acid
SMILESCOc1cc(CN2CCN(S(C)(=O)=O)CC2)cc(OC)c1O.O=C(O)C(=O)O
InChIInChI=1S/C14H22N2O5S.C2H2O4/c1-20-12-8-11(9-13(21-2)14(12)17)10-15-4-6-16(7-5-15)22(3,18)19;3-1(4)2(5)6/h8-9,17H,4-7,10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyAPMLXAUWDZHJLV-UHFFFAOYSA-N
MW420.44 g/mol
LogP-0.36
Rot. Bonds5

About 2,6-dimethoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol;oxalic acid

2,6-dimethoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol;oxalic acid (PubChem CID 17366102) has the molecular formula C16H24N2O9S and a molecular weight of 420.44 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol;oxalic acid.

Molecular Properties

Compound Name2,6-dimethoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol;oxalic acid
PubChem CID17366102
Molecular FormulaC16H24N2O9S
Molecular Weight420.44 g/mol
Exact Mass420.12
IUPAC Name2,6-dimethoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol;oxalic acid
SMILESCOc1cc(CN2CCN(S(C)(=O)=O)CC2)cc(OC)c1O.O=C(O)C(=O)O
InChIInChI=1S/C14H22N2O5S.C2H2O4/c1-20-12-8-11(9-13(21-2)14(12)17)10-15-4-6-16(7-5-15)22(3,18)19;3-1(4)2(5)6/h8-9,17H,4-7,10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyAPMLXAUWDZHJLV-UHFFFAOYSA-N
XLogP-0.36
TPSA153.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-methylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366145
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
oxalic acid;1-propylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 90481320
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 1148260
1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid
CID 17366075
1-[(2-methoxy-4-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 171690317
4-[[4-(2-adamantyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1148367
2,6-dimethoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol
CID 82981697
2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 90483640
2,6-dimethoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 791376
4-[[4-[(9-ethylcarbazol-3-yl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 17366841
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol;oxalic acid?
The IUPAC name of 2,6-dimethoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol;oxalic acid (CID 17366102) is 2,6-dimethoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol;oxalic acid.
What is the SMILES notation for 2,6-dimethoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol;oxalic acid?
The canonical SMILES for 2,6-dimethoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol;oxalic acid is COc1cc(CN2CCN(S(C)(=O)=O)CC2)cc(OC)c1O.O=C(O)C(=O)O.
What is the InChIKey of 2,6-dimethoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol;oxalic acid?
The InChIKey is APMLXAUWDZHJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5S.C2H2O4/c1-20-12-8-11(9-13(21-2)14(12)17)10-15-4-6-16(7-5-15)22(3,18)19;3-1(4)2(5)6/h8-9,17H,4-7,10H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 2,6-dimethoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol;oxalic acid?
2,6-dimethoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol;oxalic acid has a molecular weight of 420.44 g/mol, XLogP of -0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol;oxalic acid is sourced from PubChem (CID 17366102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).