4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid

C19H24N2O4S — CID 122031179

IUPAC4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid
SMILESCC(C)NS(=O)(=O)Cc1ccc(CNCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H24N2O4S/c1-14(2)21-26(24,25)13-17-5-3-15(4-6-17)11-20-12-16-7-9-18(10-8-16)19(22)23/h3-10,14,20-21H,11-13H2,1-2H3,(H,22,23)
InChIKeyDHKIGNDFBJATQI-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.50
Rot. Bonds9

About 4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid

4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid (PubChem CID 122031179) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid
PubChem CID122031179
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid
SMILESCC(C)NS(=O)(=O)Cc1ccc(CNCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H24N2O4S/c1-14(2)21-26(24,25)13-17-5-3-15(4-6-17)11-20-12-16-7-9-18(10-8-16)19(22)23/h3-10,14,20-21H,11-13H2,1-2H3,(H,22,23)
InChIKeyDHKIGNDFBJATQI-UHFFFAOYSA-N
XLogP2.50
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
CID 79254320
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid
CID 79253818
4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoylmethyl]benzoic acid
CID 61247158
4-(2-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499045
4-[(1-methoxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
CID 65047886
N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-4-propan-2-ylsulfonylbenzamide
CID 55758428
4-(hexan-3-ylsulfamoylmethyl)benzoic acid
CID 62119651
4-[[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methylamino]methyl]benzoic acid
CID 122030686
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid
CID 61042934
1-benzyl-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110952456
1-benzyl-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110952455

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid (CID 122031179) is 4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid is CC(C)NS(=O)(=O)Cc1ccc(CNCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid?
The InChIKey is DHKIGNDFBJATQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-14(2)21-26(24,25)13-17-5-3-15(4-6-17)11-20-12-16-7-9-18(10-8-16)19(22)23/h3-10,14,20-21H,11-13H2,1-2H3,(H,22,23).
What are the key properties of 4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid?
4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid has a molecular weight of 376.48 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122031179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).