3-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid

C17H26N2O4S — CID 72896647

IUPAC3-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESCN(C)S(=O)(=O)CCCN1CCC(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C17H26N2O4S/c1-18(2)24(22,23)10-4-8-19-9-7-15(13-19)11-14-5-3-6-16(12-14)17(20)21/h3,5-6,12,15H,4,7-11,13H2,1-2H3,(H,20,21)
InChIKeySLMCIDKDTYQYRL-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.53
Rot. Bonds8

About 3-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid

3-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 72896647) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 3-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID72896647
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name3-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESCN(C)S(=O)(=O)CCCN1CCC(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C17H26N2O4S/c1-18(2)24(22,23)10-4-8-19-9-7-15(13-19)11-14-5-3-6-16(12-14)17(20)21/h3,5-6,12,15H,4,7-11,13H2,1-2H3,(H,20,21)
InChIKeySLMCIDKDTYQYRL-UHFFFAOYSA-N
XLogP1.53
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 97121773
2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 169410782
2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid
CID 171709946
3-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 166615472
3-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 98863466
3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95708664
3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95729628
3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid
CID 97131866
3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884257
1-[3-[(1-methylpyrrolidin-3-yl)methyl]phenyl]ethanone
CID 105471558
3-[[(3S)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide
CID 95717628
3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
CID 56904595

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid (CID 72896647) is 3-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid is CN(C)S(=O)(=O)CCCN1CCC(Cc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is SLMCIDKDTYQYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-18(2)24(22,23)10-4-8-19-9-7-15(13-19)11-14-5-3-6-16(12-14)17(20)21/h3,5-6,12,15H,4,7-11,13H2,1-2H3,(H,20,21).
What are the key properties of 3-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid?
3-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 354.47 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 72896647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).