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

C18H26N2O4S — CID 72928184

IUPAC3-[1-(4-methylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
SMILESCC1CCN(S(=O)(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)CC1
InChIInChI=1S/C18H26N2O4S/c1-14-7-10-19(11-8-14)25(23,24)20-9-3-6-17(13-20)15-4-2-5-16(12-15)18(21)22/h2,4-5,12,14,17H,3,6-11,13H2,1H3,(H,21,22)
InChIKeyVYNRAAONSRDCOA-UHFFFAOYSA-N
MW366.48 g/mol
LogP2.54
Rot. Bonds4

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

3-[1-(4-methylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid (PubChem CID 72928184) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 3-[1-(4-methylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(4-methylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
PubChem CID72928184
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name3-[1-(4-methylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
SMILESCC1CCN(S(=O)(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)CC1
InChIInChI=1S/C18H26N2O4S/c1-14-7-10-19(11-8-14)25(23,24)20-9-3-6-17(13-20)15-4-2-5-16(12-15)18(21)22/h2,4-5,12,14,17H,3,6-11,13H2,1H3,(H,21,22)
InChIKeyVYNRAAONSRDCOA-UHFFFAOYSA-N
XLogP2.54
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Racemic 5-(1-methyl-4-piperidylidene)-5H-dibenzo[a,d]cycloheptene-3-carboxylic acid
CID 12909376
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-(Piperidin-4-yl)benzoic acid hydrochloride
CID 67551851
3-[(3R,4R)-3,4-dimethyl-1-(2-phenylethyl)piperidin-4-yl]benzoic acid
CID 44358881
3-{1-[(4,4-Dimethylpiperidin-1-yl)sulfonyl]piperidin-3-yl}benzoic acid
CID 72840736
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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-(4-methylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid (CID 72928184) is 3-[1-(4-methylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-(4-methylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-(4-methylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid is CC1CCN(S(=O)(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)CC1.
What is the InChIKey of 3-[1-(4-methylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid?
The InChIKey is VYNRAAONSRDCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-14-7-10-19(11-8-14)25(23,24)20-9-3-6-17(13-20)15-4-2-5-16(12-15)18(21)22/h2,4-5,12,14,17H,3,6-11,13H2,1H3,(H,21,22).
What are the key properties of 3-[1-(4-methylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid?
3-[1-(4-methylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid has a molecular weight of 366.48 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid is sourced from PubChem (CID 72928184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).