4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoic acid

C18H21NO4S — CID 773537

IUPAC4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H21NO4S/c1-18(2,3)15-8-10-16(11-9-15)24(22,23)19-12-13-4-6-14(7-5-13)17(20)21/h4-11,19H,12H2,1-3H3,(H,20,21)
InChIKeyDJHQDSIEHWQOEJ-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.16
Rot. Bonds5

About 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoic acid

4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoic acid (PubChem CID 773537) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoic acid
PubChem CID773537
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H21NO4S/c1-18(2,3)15-8-10-16(11-9-15)24(22,23)19-12-13-4-6-14(7-5-13)17(20)21/h4-11,19H,12H2,1-3H3,(H,20,21)
InChIKeyDJHQDSIEHWQOEJ-UHFFFAOYSA-N
XLogP3.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-Aminosulfonylphenyl)benzoic acid
CID 53426278
4-(dibenzylsulfamoyl)benzoic Acid
CID 4552362
2-(Benzylsulfamoyl)benzoic acid
CID 83379931
3-[(2-Phenylethyl)sulfamoyl]benzoic acid
CID 2473940
4-[[4-(4-Sulfamoylphenyl)phenyl]methyl]benzoic acid
CID 122194782
2-[[4-(4-Sulfamoylphenyl)phenyl]methyl]benzoic acid
CID 156011232
5-[(3,3-Diphenylpropyl)sulfamoyl]-2-methylbenzoic acid
CID 2555967
4-(Naphthalene-2-sulfonamidomethyl)benzoic acid
CID 2577221
4-(Cyclohexylmethyl-sulfamoyl)-benzoic acid
CID 18524305
4-(Cyclohexylsulfamoyl)benzoic acid
CID 229357
4-(Benzyl(methyl)sulfamoyl)benzoic acid
CID 2049578
3-[(3,3-Diphenylpropyl)sulfamoyl]benzoic acid
CID 2555971

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoic acid (CID 773537) is 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoic acid is CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoic acid?
The InChIKey is DJHQDSIEHWQOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-18(2,3)15-8-10-16(11-9-15)24(22,23)19-12-13-4-6-14(7-5-13)17(20)21/h4-11,19H,12H2,1-3H3,(H,20,21).
What are the key properties of 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoic acid?
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoic acid has a molecular weight of 347.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 773537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).