4-[[[2-(tert-butylsulfamoyl)phenyl]methylamino]methyl]benzoic acid

C19H24N2O4S — CID 122030739

IUPAC4-[[[2-(tert-butylsulfamoyl)phenyl]methylamino]methyl]benzoic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H24N2O4S/c1-19(2,3)21-26(24,25)17-7-5-4-6-16(17)13-20-12-14-8-10-15(11-9-14)18(22)23/h4-11,20-21H,12-13H2,1-3H3,(H,22,23)
InChIKeyZDCRFPLGVYMBSN-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.75
Rot. Bonds7

About 4-[[[2-(tert-butylsulfamoyl)phenyl]methylamino]methyl]benzoic acid

4-[[[2-(tert-butylsulfamoyl)phenyl]methylamino]methyl]benzoic acid (PubChem CID 122030739) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 4-[[[2-(tert-butylsulfamoyl)phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(tert-butylsulfamoyl)phenyl]methylamino]methyl]benzoic acid
PubChem CID122030739
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name4-[[[2-(tert-butylsulfamoyl)phenyl]methylamino]methyl]benzoic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H24N2O4S/c1-19(2,3)21-26(24,25)17-7-5-4-6-16(17)13-20-12-14-8-10-15(11-9-14)18(22)23/h4-11,20-21H,12-13H2,1-3H3,(H,22,23)
InChIKeyZDCRFPLGVYMBSN-UHFFFAOYSA-N
XLogP2.75
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2-methylphenyl)methylamino]methyl]benzoic acid
CID 3471032
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6459710
N-tert-butyl-2-[(pyridin-3-ylmethylamino)methyl]benzenesulfonamide
CID 48563030
N-tert-butyl-2-[[(3-chlorophenyl)methylamino]methyl]benzenesulfonamide
CID 48563112
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245325
4-[(naphthalen-1-ylsulfonylamino)methyl]benzoic acid
CID 67120728
4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122031346
2-(3-bromophenyl)-N-[[2-(tert-butylsulfamoyl)phenyl]methyl]acetamide
CID 60616288
3-amino-N-[[2-(tert-butylsulfamoyl)phenyl]methyl]benzamide
CID 119751225
N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119751222
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-(methylamino)butanamide;hydrochloride
CID 119751202

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(tert-butylsulfamoyl)phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(tert-butylsulfamoyl)phenyl]methylamino]methyl]benzoic acid (CID 122030739) is 4-[[[2-(tert-butylsulfamoyl)phenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(tert-butylsulfamoyl)phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(tert-butylsulfamoyl)phenyl]methylamino]methyl]benzoic acid is CC(C)(C)NS(=O)(=O)c1ccccc1CNCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-(tert-butylsulfamoyl)phenyl]methylamino]methyl]benzoic acid?
The InChIKey is ZDCRFPLGVYMBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-19(2,3)21-26(24,25)17-7-5-4-6-16(17)13-20-12-14-8-10-15(11-9-14)18(22)23/h4-11,20-21H,12-13H2,1-3H3,(H,22,23).
What are the key properties of 4-[[[2-(tert-butylsulfamoyl)phenyl]methylamino]methyl]benzoic acid?
4-[[[2-(tert-butylsulfamoyl)phenyl]methylamino]methyl]benzoic acid has a molecular weight of 376.48 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(tert-butylsulfamoyl)phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122030739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).