3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid

C17H24N2O4S — CID 97131866

IUPAC3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(C[C@H]2CCN(S(=O)(=O)N3CCCCC3)C2)c1
InChIInChI=1S/C17H24N2O4S/c20-17(21)16-6-4-5-14(12-16)11-15-7-10-19(13-15)24(22,23)18-8-2-1-3-9-18/h4-6,12,15H,1-3,7-11,13H2,(H,20,21)/t15-/m1/s1
InChIKeyIVULVLKVHBCGSR-OAHLLOKOSA-N
MW352.46 g/mol
LogP1.98
Rot. Bonds5

About 3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid

3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 97131866) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid
PubChem CID97131866
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(C[C@H]2CCN(S(=O)(=O)N3CCCCC3)C2)c1
InChIInChI=1S/C17H24N2O4S/c20-17(21)16-6-4-5-14(12-16)11-15-7-10-19(13-15)24(22,23)18-8-2-1-3-9-18/h4-6,12,15H,1-3,7-11,13H2,(H,20,21)/t15-/m1/s1
InChIKeyIVULVLKVHBCGSR-OAHLLOKOSA-N
XLogP1.98
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[(1-morpholin-4-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid
CID 56886483
3-(piperidin-1-ylsulfonylmethyl)benzoic acid
CID 43173213
3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
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3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzoic acid
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3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid
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3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
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3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
CID 56904595
3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid
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3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95729628
1-[(3R)-3-(3-carboxyphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid
CID 97209556

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid (CID 97131866) is 3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid is O=C(O)c1cccc(C[C@H]2CCN(S(=O)(=O)N3CCCCC3)C2)c1.
What is the InChIKey of 3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is IVULVLKVHBCGSR-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24N2O4S/c20-17(21)16-6-4-5-14(12-16)11-15-7-10-19(13-15)24(22,23)18-8-2-1-3-9-18/h4-6,12,15H,1-3,7-11,13H2,(H,20,21)/t15-/m1/s1.
What are the key properties of 3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid?
3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 352.46 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 97131866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).