2-[2-[cyclopropylsulfonyl(methyl)amino]ethyl]benzoic acid

C13H17NO4S — CID 104547116

IUPAC2-[2-[cyclopropylsulfonyl(methyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)S(=O)(=O)C1CC1
InChIInChI=1S/C13H17NO4S/c1-14(19(17,18)11-6-7-11)9-8-10-4-2-3-5-12(10)13(15)16/h2-5,11H,6-9H2,1H3,(H,15,16)
InChIKeyIWIZENCIWCRMPR-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.35
Rot. Bonds6

About 2-[2-[cyclopropylsulfonyl(methyl)amino]ethyl]benzoic acid

2-[2-[cyclopropylsulfonyl(methyl)amino]ethyl]benzoic acid (PubChem CID 104547116) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[2-[cyclopropylsulfonyl(methyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[cyclopropylsulfonyl(methyl)amino]ethyl]benzoic acid
PubChem CID104547116
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-[2-[cyclopropylsulfonyl(methyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)S(=O)(=O)C1CC1
InChIInChI=1S/C13H17NO4S/c1-14(19(17,18)11-6-7-11)9-8-10-4-2-3-5-12(10)13(15)16/h2-5,11H,6-9H2,1H3,(H,15,16)
InChIKeyIWIZENCIWCRMPR-UHFFFAOYSA-N
XLogP1.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[methyl(pyrrolidin-1-ylsulfonyl)amino]ethyl]benzoic acid
CID 104547128
2-[2-[tert-butylsulfamoyl(methyl)amino]ethyl]benzoic acid
CID 114807080
2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid
CID 104548746
2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid
CID 104548603
2-[2-[[2-(cyclopropylamino)acetyl]-methylamino]ethyl]benzoic acid
CID 104548350
2-[2-[methyl(oxane-4-carbonyl)amino]ethyl]benzoic acid
CID 104546867
2-[2-[3-methoxypropylsulfonyl(methyl)amino]ethyl]benzoic acid
CID 104547120
2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831
2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid
CID 113425742
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-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
CID 104548755

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopropylsulfonyl(methyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[cyclopropylsulfonyl(methyl)amino]ethyl]benzoic acid (CID 104547116) is 2-[2-[cyclopropylsulfonyl(methyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[cyclopropylsulfonyl(methyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[cyclopropylsulfonyl(methyl)amino]ethyl]benzoic acid is CN(CCc1ccccc1C(=O)O)S(=O)(=O)C1CC1.
What is the InChIKey of 2-[2-[cyclopropylsulfonyl(methyl)amino]ethyl]benzoic acid?
The InChIKey is IWIZENCIWCRMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-14(19(17,18)11-6-7-11)9-8-10-4-2-3-5-12(10)13(15)16/h2-5,11H,6-9H2,1H3,(H,15,16).
What are the key properties of 2-[2-[cyclopropylsulfonyl(methyl)amino]ethyl]benzoic acid?
2-[2-[cyclopropylsulfonyl(methyl)amino]ethyl]benzoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopropylsulfonyl(methyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 104547116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).