2-[2-[tert-butylsulfamoyl(methyl)amino]ethyl]benzoic acid

C14H22N2O4S — CID 114807080

IUPAC2-[2-[tert-butylsulfamoyl(methyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C14H22N2O4S/c1-14(2,3)15-21(19,20)16(4)10-9-11-7-5-6-8-12(11)13(17)18/h5-8,15H,9-10H2,1-4H3,(H,17,18)
InChIKeyBFADHLLCKIUYLJ-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.49
Rot. Bonds6

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

2-[2-[tert-butylsulfamoyl(methyl)amino]ethyl]benzoic acid (PubChem CID 114807080) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[2-[tert-butylsulfamoyl(methyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[tert-butylsulfamoyl(methyl)amino]ethyl]benzoic acid
PubChem CID114807080
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-[2-[tert-butylsulfamoyl(methyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C14H22N2O4S/c1-14(2,3)15-21(19,20)16(4)10-9-11-7-5-6-8-12(11)13(17)18/h5-8,15H,9-10H2,1-4H3,(H,17,18)
InChIKeyBFADHLLCKIUYLJ-UHFFFAOYSA-N
XLogP1.49
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[cyclopropylsulfonyl(methyl)amino]ethyl]benzoic acid
CID 104547116
2-[2-[methyl(pyrrolidin-1-ylsulfonyl)amino]ethyl]benzoic acid
CID 104547128
2-[2-[3-methoxypropylsulfonyl(methyl)amino]ethyl]benzoic acid
CID 104547120
2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831
2-[2-[2-(dimethylamino)ethylcarbamoyl-methylamino]ethyl]benzoic acid
CID 104548567
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
2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid
CID 104548332
2-(4-hydroxy-3,3-dimethylbutyl)benzoic acid
CID 174996874
2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
CID 104548755

Frequently Asked Questions

What is the IUPAC name of 2-[2-[tert-butylsulfamoyl(methyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[tert-butylsulfamoyl(methyl)amino]ethyl]benzoic acid (CID 114807080) is 2-[2-[tert-butylsulfamoyl(methyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[tert-butylsulfamoyl(methyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[tert-butylsulfamoyl(methyl)amino]ethyl]benzoic acid is CN(CCc1ccccc1C(=O)O)S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 2-[2-[tert-butylsulfamoyl(methyl)amino]ethyl]benzoic acid?
The InChIKey is BFADHLLCKIUYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-14(2,3)15-21(19,20)16(4)10-9-11-7-5-6-8-12(11)13(17)18/h5-8,15H,9-10H2,1-4H3,(H,17,18).
What are the key properties of 2-[2-[tert-butylsulfamoyl(methyl)amino]ethyl]benzoic acid?
2-[2-[tert-butylsulfamoyl(methyl)amino]ethyl]benzoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[tert-butylsulfamoyl(methyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 114807080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).