1-(3,4-dimethoxyphenyl)sulfonyl-4-hexanoylpiperazine-2-carboxylic acid

C19H28N2O7S — CID 70163415

IUPAC1-(3,4-dimethoxyphenyl)sulfonyl-4-hexanoylpiperazine-2-carboxylic acid
SMILESCCCCCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C(C(=O)O)C1
InChIInChI=1S/C19H28N2O7S/c1-4-5-6-7-18(22)20-10-11-21(15(13-20)19(23)24)29(25,26)14-8-9-16(27-2)17(12-14)28-3/h8-9,12,15H,4-7,10-11,13H2,1-3H3,(H,23,24)
InChIKeyDVCFHJCBPYCTDG-UHFFFAOYSA-N
MW428.51 g/mol
LogP1.57
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)sulfonyl-4-hexanoylpiperazine-2-carboxylic acid

1-(3,4-dimethoxyphenyl)sulfonyl-4-hexanoylpiperazine-2-carboxylic acid (PubChem CID 70163415) has the molecular formula C19H28N2O7S and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfonyl-4-hexanoylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)sulfonyl-4-hexanoylpiperazine-2-carboxylic acid
PubChem CID70163415
Molecular FormulaC19H28N2O7S
Molecular Weight428.51 g/mol
Exact Mass428.16
IUPAC Name1-(3,4-dimethoxyphenyl)sulfonyl-4-hexanoylpiperazine-2-carboxylic acid
SMILESCCCCCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C(C(=O)O)C1
InChIInChI=1S/C19H28N2O7S/c1-4-5-6-7-18(22)20-10-11-21(15(13-20)19(23)24)29(25,26)14-8-9-16(27-2)17(12-14)28-3/h8-9,12,15H,4-7,10-11,13H2,1-3H3,(H,23,24)
InChIKeyDVCFHJCBPYCTDG-UHFFFAOYSA-N
XLogP1.57
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3,4-dimethoxyphenyl)sulfonyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 10122139
1-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817644
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]pentan-1-one
CID 110365843
1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid
CID 119355283
4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid
CID 108789751
N,N-diethyl-4-methoxy-3-(4-undecanoylpiperazin-1-yl)benzenesulfonamide
CID 46088273
(2S)-2-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidin-2-yl]amino]hexanoic acid
CID 20793848
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid
CID 2051859
(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1086687
1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one
CID 46088262
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806647
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78780039

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-4-hexanoylpiperazine-2-carboxylic acid?
The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-4-hexanoylpiperazine-2-carboxylic acid (CID 70163415) is 1-(3,4-dimethoxyphenyl)sulfonyl-4-hexanoylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)sulfonyl-4-hexanoylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfonyl-4-hexanoylpiperazine-2-carboxylic acid is CCCCCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C(C(=O)O)C1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)sulfonyl-4-hexanoylpiperazine-2-carboxylic acid?
The InChIKey is DVCFHJCBPYCTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O7S/c1-4-5-6-7-18(22)20-10-11-21(15(13-20)19(23)24)29(25,26)14-8-9-16(27-2)17(12-14)28-3/h8-9,12,15H,4-7,10-11,13H2,1-3H3,(H,23,24).
What are the key properties of 1-(3,4-dimethoxyphenyl)sulfonyl-4-hexanoylpiperazine-2-carboxylic acid?
1-(3,4-dimethoxyphenyl)sulfonyl-4-hexanoylpiperazine-2-carboxylic acid has a molecular weight of 428.51 g/mol, XLogP of 1.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)sulfonyl-4-hexanoylpiperazine-2-carboxylic acid is sourced from PubChem (CID 70163415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).