2-[4-(2,2-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoic acid

C19H26N2O5S — CID 119185566

IUPAC2-[4-(2,2-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCC1(C)CCCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C19H26N2O5S/c1-19(2)10-5-11-21(19)17(22)14-8-12-20(13-9-14)27(25,26)16-7-4-3-6-15(16)18(23)24/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,23,24)
InChIKeyJLMFKKCCFNZXLI-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.19
Rot. Bonds4

About 2-[4-(2,2-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoic acid

2-[4-(2,2-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 119185566) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoic acid
PubChem CID119185566
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name2-[4-(2,2-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCC1(C)CCCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C19H26N2O5S/c1-19(2)10-5-11-21(19)17(22)14-8-12-20(13-9-14)27(25,26)16-7-4-3-6-15(16)18(23)24/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,23,24)
InChIKeyJLMFKKCCFNZXLI-UHFFFAOYSA-N
XLogP2.19
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azetidin-1-ylsulfonyl)benzoic acid
CID 43440231
2-[4-(3-methylmorpholine-4-carbonyl)piperidin-1-yl]sulfonylbenzoic acid
CID 119181381
2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 106835669
2-[4-[cyclopropyl(propan-2-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid
CID 119182942
2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 107390980
2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 62941328
2-[4-(oxan-4-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid
CID 119180961
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 122068242
2-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid
CID 135104277
methyl 2-[4-(4-methylidenepiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate
CID 56538333
cyclohexyl-(8-naphthalen-1-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)methanone
CID 4021529

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-[4-(2,2-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoic acid (CID 119185566) is 2-[4-(2,2-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-[4-(2,2-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-[4-(2,2-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoic acid is CC1(C)CCCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[4-(2,2-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is JLMFKKCCFNZXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-19(2)10-5-11-21(19)17(22)14-8-12-20(13-9-14)27(25,26)16-7-4-3-6-15(16)18(23)24/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-(2,2-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoic acid?
2-[4-(2,2-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 394.49 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 119185566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).