3-[(1-morpholin-4-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid

C16H22N2O5S — CID 56886483

IUPAC3-[(1-morpholin-4-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2CCN(S(=O)(=O)N3CCOCC3)C2)c1
InChIInChI=1S/C16H22N2O5S/c19-16(20)15-3-1-2-13(11-15)10-14-4-5-18(12-14)24(21,22)17-6-8-23-9-7-17/h1-3,11,14H,4-10,12H2,(H,19,20)
InChIKeyZHJPXHHXHMALDE-UHFFFAOYSA-N
MW354.43 g/mol
LogP0.83
Rot. Bonds5

About 3-[(1-morpholin-4-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid

3-[(1-morpholin-4-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid (PubChem CID 56886483) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-[(1-morpholin-4-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(1-morpholin-4-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid
PubChem CID56886483
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name3-[(1-morpholin-4-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2CCN(S(=O)(=O)N3CCOCC3)C2)c1
InChIInChI=1S/C16H22N2O5S/c19-16(20)15-3-1-2-13(11-15)10-14-4-5-18(12-14)24(21,22)17-6-8-23-9-7-17/h1-3,11,14H,4-10,12H2,(H,19,20)
InChIKeyZHJPXHHXHMALDE-UHFFFAOYSA-N
XLogP0.83
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3S)-1-morpholin-4-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid
CID 95710589
3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid
CID 97131866
3-[[(3S)-1-(azepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]benzamide
CID 95719377
4-[3-(4-benzylpiperidin-1-yl)sulfonylphenyl]sulfonylmorpholine
CID 651778
3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 114797281
3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 64570843
3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 97121773
3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
CID 56904595
3-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 97134086
3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid
CID 62067855
3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95729628
N-(1-morpholin-4-ylsulfonylpiperidin-4-yl)benzamide
CID 46514703

Frequently Asked Questions

What is the IUPAC name of 3-[(1-morpholin-4-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid?
The IUPAC name of 3-[(1-morpholin-4-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid (CID 56886483) is 3-[(1-morpholin-4-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(1-morpholin-4-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(1-morpholin-4-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid is O=C(O)c1cccc(CC2CCN(S(=O)(=O)N3CCOCC3)C2)c1.
What is the InChIKey of 3-[(1-morpholin-4-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid?
The InChIKey is ZHJPXHHXHMALDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c19-16(20)15-3-1-2-13(11-15)10-14-4-5-18(12-14)24(21,22)17-6-8-23-9-7-17/h1-3,11,14H,4-10,12H2,(H,19,20).
What are the key properties of 3-[(1-morpholin-4-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid?
3-[(1-morpholin-4-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid has a molecular weight of 354.43 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-morpholin-4-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 56886483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).