4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid

C20H21NO6S — CID 174517667

IUPAC4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(CC2CCN(S(=O)(=O)c3ccccc3)CC2)c(C(=O)O)c1
InChIInChI=1S/C20H21NO6S/c22-19(23)16-7-6-15(18(13-16)20(24)25)12-14-8-10-21(11-9-14)28(26,27)17-4-2-1-3-5-17/h1-7,13-14H,8-12H2,(H,22,23)(H,24,25)
InChIKeyKSIQOYKYWHMWDQ-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.73
Rot. Bonds6

About 4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid

4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid (PubChem CID 174517667) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid
PubChem CID174517667
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(CC2CCN(S(=O)(=O)c3ccccc3)CC2)c(C(=O)O)c1
InChIInChI=1S/C20H21NO6S/c22-19(23)16-7-6-15(18(13-16)20(24)25)12-14-8-10-21(11-9-14)28(26,27)17-4-2-1-3-5-17/h1-7,13-14H,8-12H2,(H,22,23)(H,24,25)
InChIKeyKSIQOYKYWHMWDQ-UHFFFAOYSA-N
XLogP2.73
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid
CID 174778567
4-(cyclohexylmethyl)benzene-1,3-dicarboxylic acid
CID 174566304
3-(4-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 16783100
4-(4-propylpiperidin-1-yl)sulfonylbenzoic acid
CID 62206118
4-[4-(pyridin-3-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 166213016
[1-(benzenesulfonyl)piperidin-4-yl]-(2,4-dimethylphenyl)methanone
CID 34162008
3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid
CID 61216502
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(2-bromophenyl)methyl]acetamide
CID 46294835
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 46294839
2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82177450
1-(benzenesulfonyl)piperidin-4-amine;hydrochloride
CID 53433554
1-(benzenesulfonyl)-4-(methoxymethyl)piperidine
CID 63999066

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid (CID 174517667) is 4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(CC2CCN(S(=O)(=O)c3ccccc3)CC2)c(C(=O)O)c1.
What is the InChIKey of 4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is KSIQOYKYWHMWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c22-19(23)16-7-6-15(18(13-16)20(24)25)12-14-8-10-21(11-9-14)28(26,27)17-4-2-1-3-5-17/h1-7,13-14H,8-12H2,(H,22,23)(H,24,25).
What are the key properties of 4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid?
4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 403.46 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174517667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).