2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid

C17H26N2O4S — CID 169410782

IUPAC2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESCN(C)S(=O)(=O)CCCN1CCC(Cc2ccccc2C(=O)O)C1
InChIInChI=1S/C17H26N2O4S/c1-18(2)24(22,23)11-5-9-19-10-8-14(13-19)12-15-6-3-4-7-16(15)17(20)21/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,20,21)
InChIKeyGRUGQDNTWUIQTI-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.53
Rot. Bonds8

About 2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid

2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 169410782) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID169410782
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESCN(C)S(=O)(=O)CCCN1CCC(Cc2ccccc2C(=O)O)C1
InChIInChI=1S/C17H26N2O4S/c1-18(2)24(22,23)11-5-9-19-10-8-14(13-19)12-15-6-3-4-7-16(15)17(20)21/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,20,21)
InChIKeyGRUGQDNTWUIQTI-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

2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid
CID 171709946
3-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 72896647
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
2-[(4-hydroxy-1-propylpiperidin-3-yl)methyl]benzoic acid
CID 110539552
2-[3-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 110120233
methyl 2-[(1-butylsulfonylpyrrolidin-3-yl)methyl]benzoate
CID 166614035
3-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 56894307
3-benzyl-1-octylpyrrolidine
CID 58576677
3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 97121773
2-(cyclopent-3-en-1-ylmethyl)benzoic acid
CID 67599835
2-[[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid
CID 146135814

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid (CID 169410782) is 2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid is CN(C)S(=O)(=O)CCCN1CCC(Cc2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is GRUGQDNTWUIQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-18(2)24(22,23)11-5-9-19-10-8-14(13-19)12-15-6-3-4-7-16(15)17(20)21/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,20,21).
What are the key properties of 2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid?
2-[[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 2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 169410782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).