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

C19H28N2O4S — CID 72840736

IUPAC3-[1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
SMILESCC1(C)CCN(S(=O)(=O)N2CCCC(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)
InChIKeyLOMASRQRINGQJM-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.93
Rot. Bonds4

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

3-[1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid (PubChem CID 72840736) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-[1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
PubChem CID72840736
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name3-[1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
SMILESCC1(C)CCN(S(=O)(=O)N2CCCC(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)
InChIKeyLOMASRQRINGQJM-UHFFFAOYSA-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

US10300051, Example 28
CID 122691433
4-(1-Methylpiperidin-4-yl)benzoic acid
CID 18002455
3-(1-(tert-Butoxycarbonyl)piperidin-4-yl)benzoic acid
CID 45073791
1-(1,1-Dimethylethyl) 3-(3-carboxyphenyl)-1-piperidinecarboxylate
CID 45073793
3-[(3R,4R)-3,4-dimethyl-1-(2-phenylethyl)piperidin-4-yl]benzoic acid
CID 44358881
4-{1-[(Diethylamino)sulfonyl]piperidin-3-yl}benzoic acid
CID 72842269
3-{1-[(4-Methoxypiperidin-1-yl)sulfonyl]piperidin-3-yl}benzoic acid
CID 72852841
3-[1-(Cyclopropylsulfonyl)piperidin-3-yl]benzoic acid
CID 72860220
3-[1-(Isopropylsulfonyl)piperidin-3-yl]benzoic acid
CID 72873658
3-(1-{[Ethyl(methyl)amino]sulfonyl}piperidin-3-yl)benzoic acid
CID 72878060
3-{1-[(Diethylamino)sulfonyl]piperidin-3-yl}benzoic acid
CID 72881370
3-{1-[(4-Methylpiperidin-1-yl)sulfonyl]piperidin-3-yl}benzoic acid
CID 72928184

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid (CID 72840736) is 3-[1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid is CC1(C)CCN(S(=O)(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)CC1.
What is the InChIKey of 3-[1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid?
The InChIKey is LOMASRQRINGQJM-UHFFFAOYSA-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).
What are the key properties of 3-[1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid?
3-[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-[1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid is sourced from PubChem (CID 72840736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).