2-[2-[methyl(pyrrolidin-1-ylsulfonyl)amino]ethyl]benzoic acid

C14H20N2O4S — CID 104547128

IUPAC2-[2-[methyl(pyrrolidin-1-ylsulfonyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)S(=O)(=O)N1CCCC1
InChIInChI=1S/C14H20N2O4S/c1-15(21(19,20)16-9-4-5-10-16)11-8-12-6-2-3-7-13(12)14(17)18/h2-3,6-7H,4-5,8-11H2,1H3,(H,17,18)
InChIKeyREASTGAMNGQUEM-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.20
Rot. Bonds6

About 2-[2-[methyl(pyrrolidin-1-ylsulfonyl)amino]ethyl]benzoic acid

2-[2-[methyl(pyrrolidin-1-ylsulfonyl)amino]ethyl]benzoic acid (PubChem CID 104547128) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[2-[methyl(pyrrolidin-1-ylsulfonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[methyl(pyrrolidin-1-ylsulfonyl)amino]ethyl]benzoic acid
PubChem CID104547128
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-[2-[methyl(pyrrolidin-1-ylsulfonyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)S(=O)(=O)N1CCCC1
InChIInChI=1S/C14H20N2O4S/c1-15(21(19,20)16-9-4-5-10-16)11-8-12-6-2-3-7-13(12)14(17)18/h2-3,6-7H,4-5,8-11H2,1H3,(H,17,18)
InChIKeyREASTGAMNGQUEM-UHFFFAOYSA-N
XLogP1.20
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[cyclopropylsulfonyl(methyl)amino]ethyl]benzoic acid
CID 104547116
2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid
CID 104548782
2-[2-[tert-butylsulfamoyl(methyl)amino]ethyl]benzoic acid
CID 114807080
2-[2-[3-methoxypropylsulfonyl(methyl)amino]ethyl]benzoic acid
CID 104547120
2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831
N-methyl-N-(2-pyridin-4-ylethyl)pyrrolidine-1-sulfonamide
CID 110705764
2-[2-[(1-amino-1-oxobutan-2-yl)-methylamino]ethyl]benzoic acid
CID 113425715
N-[[2-(aminomethyl)phenyl]methyl]-N-methylpiperidine-1-sulfonamide
CID 60922991
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895
2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid
CID 104548719
2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid
CID 113425742
2-[2-[methyl-[2-(propan-2-ylamino)acetyl]amino]ethyl]benzoic acid
CID 104548309

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(pyrrolidin-1-ylsulfonyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[methyl(pyrrolidin-1-ylsulfonyl)amino]ethyl]benzoic acid (CID 104547128) is 2-[2-[methyl(pyrrolidin-1-ylsulfonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[methyl(pyrrolidin-1-ylsulfonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[methyl(pyrrolidin-1-ylsulfonyl)amino]ethyl]benzoic acid is CN(CCc1ccccc1C(=O)O)S(=O)(=O)N1CCCC1.
What is the InChIKey of 2-[2-[methyl(pyrrolidin-1-ylsulfonyl)amino]ethyl]benzoic acid?
The InChIKey is REASTGAMNGQUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-15(21(19,20)16-9-4-5-10-16)11-8-12-6-2-3-7-13(12)14(17)18/h2-3,6-7H,4-5,8-11H2,1H3,(H,17,18).
What are the key properties of 2-[2-[methyl(pyrrolidin-1-ylsulfonyl)amino]ethyl]benzoic acid?
2-[2-[methyl(pyrrolidin-1-ylsulfonyl)amino]ethyl]benzoic acid has a molecular weight of 312.39 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(pyrrolidin-1-ylsulfonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 104547128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).