4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)piperidine-4-carboxylic acid

C21H25NO7S2 — CID 70323062

IUPAC4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)piperidine-4-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)C2(C(=O)O)CCN(S(=O)(=O)CCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25NO7S2/c1-29-18-7-9-19(10-8-18)31(27,28)21(20(23)24)12-14-22(15-13-21)30(25,26)16-11-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,23,24)
InChIKeyJXGUAYDHDRMWNS-UHFFFAOYSA-N
MW467.57 g/mol
LogP1.96
Rot. Bonds8

About 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)piperidine-4-carboxylic acid

4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)piperidine-4-carboxylic acid (PubChem CID 70323062) has the molecular formula C21H25NO7S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)piperidine-4-carboxylic acid
PubChem CID70323062
Molecular FormulaC21H25NO7S2
Molecular Weight467.57 g/mol
Exact Mass467.11
IUPAC Name4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)piperidine-4-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)C2(C(=O)O)CCN(S(=O)(=O)CCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25NO7S2/c1-29-18-7-9-19(10-8-18)31(27,28)21(20(23)24)12-14-22(15-13-21)30(25,26)16-11-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,23,24)
InChIKeyJXGUAYDHDRMWNS-UHFFFAOYSA-N
XLogP1.96
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid
CID 11048042
(4-methoxyphenyl)-[1-(2-phenylethylsulfonyl)piperidin-4-yl]methanone
CID 94244239
3-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)azetidine
CID 72718921
4-benzyl-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 22240811
1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11711856
methyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate
CID 110818523
4-(4-butoxyphenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 10994203
1-[2-(4-methoxyphenyl)ethylsulfonyl]-4-(4-methoxyphenyl)sulfonylpiperidine
CID 90592047
4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 86690059
1-(4-methoxyphenyl)sulfonyl-4-[(2R)-4-phenylbutan-2-yl]piperazine
CID 1151854
1-(4-methoxyphenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazine
CID 1151852
1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11590525

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)piperidine-4-carboxylic acid (CID 70323062) is 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)piperidine-4-carboxylic acid is COc1ccc(S(=O)(=O)C2(C(=O)O)CCN(S(=O)(=O)CCc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)piperidine-4-carboxylic acid?
The InChIKey is JXGUAYDHDRMWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7S2/c1-29-18-7-9-19(10-8-18)31(27,28)21(20(23)24)12-14-22(15-13-21)30(25,26)16-11-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,23,24).
What are the key properties of 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)piperidine-4-carboxylic acid?
4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)piperidine-4-carboxylic acid has a molecular weight of 467.57 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 70323062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).