4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid

C15H23NO4S — CID 106727455

IUPAC4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid
SMILESCN(CCS(=O)(=O)C(C)(C)C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H23NO4S/c1-15(2,3)21(19,20)10-9-16(4)11-12-5-7-13(8-6-12)14(17)18/h5-8H,9-11H2,1-4H3,(H,17,18)
InChIKeyZJDNLCAAOYZZIF-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.03
Rot. Bonds6

About 4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid

4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid (PubChem CID 106727455) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid
PubChem CID106727455
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid
SMILESCN(CCS(=O)(=O)C(C)(C)C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H23NO4S/c1-15(2,3)21(19,20)10-9-16(4)11-12-5-7-13(8-6-12)14(17)18/h5-8H,9-11H2,1-4H3,(H,17,18)
InChIKeyZJDNLCAAOYZZIF-UHFFFAOYSA-N
XLogP2.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
4-[[4,4-dimethylpentyl(methyl)amino]methyl]benzoic acid
CID 114209635
4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid
CID 81113392
bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride
CID 70353921
4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid
CID 54886019
4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid
CID 106721836
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid
CID 61422241
4-[[methyl-[2-(2-methylpropoxy)ethyl]amino]methyl]benzoic acid
CID 106454629
4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid
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4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089

Frequently Asked Questions

What is the IUPAC name of 4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid (CID 106727455) is 4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid is CN(CCS(=O)(=O)C(C)(C)C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid?
The InChIKey is ZJDNLCAAOYZZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-15(2,3)21(19,20)10-9-16(4)11-12-5-7-13(8-6-12)14(17)18/h5-8H,9-11H2,1-4H3,(H,17,18).
What are the key properties of 4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid?
4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid is sourced from PubChem (CID 106727455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).