3-[(3R)-1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid

C19H28N2O4S — CID 97187404

IUPAC3-[(3R)-1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
SMILESCC1(C)CCN(S(=O)(=O)N2CCC[C@H](c3cccc(C(=O)O)c3)C2)CC1
InChIInChI=1S/C19H28N2O4S/c1-19(2)8-11-20(12-9-19)26(24,25)21-10-4-7-17(14-21)15-5-3-6-16(13-15)18(22)23/h3,5-6,13,17H,4,7-12,14H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyLOMASRQRINGQJM-KRWDZBQOSA-N
MW380.51 g/mol
LogP2.93
Rot. Bonds4

About 3-[(3R)-1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid

3-[(3R)-1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid (PubChem CID 97187404) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-[(3R)-1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
PubChem CID97187404
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name3-[(3R)-1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
SMILESCC1(C)CCN(S(=O)(=O)N2CCC[C@H](c3cccc(C(=O)O)c3)C2)CC1
InChIInChI=1S/C19H28N2O4S/c1-19(2)8-11-20(12-9-19)26(24,25)21-10-4-7-17(14-21)15-5-3-6-16(13-15)18(22)23/h3,5-6,13,17H,4,7-12,14H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyLOMASRQRINGQJM-KRWDZBQOSA-N
XLogP2.93
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 72918439
1-[(3R)-3-(3-carboxyphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid
CID 97209556
3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid
CID 97208003
3-[(3R)-1-cyclopropylsulfonylpiperidin-3-yl]benzoic acid
CID 97191593
3-[(3R)-1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid
CID 97195906
3-(1-methylsulfonylazetidin-3-yl)benzoic acid
CID 170992355
3-[(3R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97202781
3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97202782
3-[1-(2-ethylpyrazol-3-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 72875109
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353
1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 62936890

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3R)-1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid (CID 97187404) is 3-[(3R)-1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3R)-1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3R)-1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid is CC1(C)CCN(S(=O)(=O)N2CCC[C@H](c3cccc(C(=O)O)c3)C2)CC1.
What is the InChIKey of 3-[(3R)-1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid?
The InChIKey is LOMASRQRINGQJM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-19(2)8-11-20(12-9-19)26(24,25)21-10-4-7-17(14-21)15-5-3-6-16(13-15)18(22)23/h3,5-6,13,17H,4,7-12,14H2,1-2H3,(H,22,23)/t17-/m0/s1.
What are the key properties of 3-[(3R)-1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid?
3-[(3R)-1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid has a molecular weight of 380.51 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid is sourced from PubChem (CID 97187404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).