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

C18H28N2O6S — CID 171709946

IUPAC2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid
SMILESCN(C)S(=O)(=O)CCCN1CCC(Cc2ccccc2C(=O)O)C1.O=CO
InChIInChI=1S/C17H26N2O4S.CH2O2/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;2-1-3/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,20,21);1H,(H,2,3)
InChIKeyVEEIKZAWQQCMLF-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.23
Rot. Bonds8

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

2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid (PubChem CID 171709946) has the molecular formula C18H28N2O6S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid.

Molecular Properties

Compound Name2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid
PubChem CID171709946
Molecular FormulaC18H28N2O6S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Name2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid
SMILESCN(C)S(=O)(=O)CCCN1CCC(Cc2ccccc2C(=O)O)C1.O=CO
InChIInChI=1S/C17H26N2O4S.CH2O2/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;2-1-3/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,20,21);1H,(H,2,3)
InChIKeyVEEIKZAWQQCMLF-UHFFFAOYSA-N
XLogP1.23
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 169410782
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
2-[[ethyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
CID 56704647
3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 97121773
formic acid;2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide
CID 171321399

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid?
The IUPAC name of 2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid (CID 171709946) is 2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid.
What is the SMILES notation for 2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid?
The canonical SMILES for 2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid is CN(C)S(=O)(=O)CCCN1CCC(Cc2ccccc2C(=O)O)C1.O=CO.
What is the InChIKey of 2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid?
The InChIKey is VEEIKZAWQQCMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S.CH2O2/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;2-1-3/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,20,21);1H,(H,2,3).
What are the key properties of 2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid?
2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid has a molecular weight of 400.50 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid is sourced from PubChem (CID 171709946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).