4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid

C24H25NO4S — CID 157022700

IUPAC4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid
SMILESCC(C)CN(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H25NO4S/c1-18(2)16-25(30(28,29)23-6-4-3-5-7-23)17-19-8-10-20(11-9-19)21-12-14-22(15-13-21)24(26)27/h3-15,18H,16-17H2,1-2H3,(H,26,27)
InChIKeyULIHJUVZKZCUNC-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.90
Rot. Bonds8

About 4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid

4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid (PubChem CID 157022700) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is 4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid
PubChem CID157022700
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Name4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid
SMILESCC(C)CN(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H25NO4S/c1-18(2)16-25(30(28,29)23-6-4-3-5-7-23)17-19-8-10-20(11-9-19)21-12-14-22(15-13-21)24(26)27/h3-15,18H,16-17H2,1-2H3,(H,26,27)
InChIKeyULIHJUVZKZCUNC-UHFFFAOYSA-N
XLogP4.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]-N,N-dimethylbenzamide
CID 71622669
4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid
CID 100553237
N-[3-[benzyl(hydroxy)amino]propyl]-N-(2-methylpropyl)benzenesulfonamide
CID 10317422
4-[[benzenesulfonyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 90697398
4-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 43271840
4-[[benzenesulfonyl(prop-2-enyl)amino]methyl]-N-[(2R)-butan-2-yl]benzamide
CID 125043031
4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid
CID 139943896
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-methylbutyl)acetamide
CID 21380315
N-(2-methylprop-2-enyl)-N-(2-methylpropyl)benzenesulfonamide
CID 162407437
2-[benzenesulfonyl(benzyl)amino]acetyl chloride
CID 50894500
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetic acid
CID 3926551

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid (CID 157022700) is 4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid is CC(C)CN(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is ULIHJUVZKZCUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-18(2)16-25(30(28,29)23-6-4-3-5-7-23)17-19-8-10-20(11-9-19)21-12-14-22(15-13-21)24(26)27/h3-15,18H,16-17H2,1-2H3,(H,26,27).
What are the key properties of 4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid?
4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 423.53 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 157022700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).