2,2-dimethyl-4-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanoic acid

C19H23NO4S — CID 19104275

IUPAC2,2-dimethyl-4-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(CCC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C19H23NO4S/c1-14-4-10-17(11-5-14)25(23,24)20-16-8-6-15(7-9-16)12-13-19(2,3)18(21)22/h4-11,20H,12-13H2,1-3H3,(H,21,22)
InChIKeyLAZVSJKHOWQSCL-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.84
Rot. Bonds7

About 2,2-dimethyl-4-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanoic acid

2,2-dimethyl-4-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanoic acid (PubChem CID 19104275) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 2,2-dimethyl-4-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanoic acid
PubChem CID19104275
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name2,2-dimethyl-4-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(CCC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C19H23NO4S/c1-14-4-10-17(11-5-14)25(23,24)20-16-8-6-15(7-9-16)12-13-19(2,3)18(21)22/h4-11,20H,12-13H2,1-3H3,(H,21,22)
InChIKeyLAZVSJKHOWQSCL-UHFFFAOYSA-N
XLogP3.84
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-Methylphenyl)sulfamoyl]benzoic acid
CID 2403526
2-(4''-Amino-biphenyl-4-sulfonylamino)-3-methyl-butyric acid
CID 10569743
N-(4-Aminobenzene-1-sulfonyl)phenylalanine
CID 3112772
3-{4-[(4-Methylphenyl)sulfamoyl]phenyl}propanoic acid
CID 973159
Azane;[4-[3-methoxy-2-methoxycarbonyl-3-oxo-2-[(4-sulfamoylphenyl)methyl]propyl]phenyl]sulfamic acid
CID 49797143
Azane;[4-[3-methoxy-2-methoxycarbonyl-3-oxo-2-[(3-sulfamoylphenyl)methyl]propyl]phenyl]sulfamic acid
CID 49797144
4-[4-(Benzenesulfonylamino)-phenyl]-butyric acid
CID 9840035
4-[4-[(4-Chlorophenyl)sulfonylamino]phenyl]butanoic acid
CID 19104271
4-[(4-Propylphenyl)sulfonylamino]benzoic acid
CID 8191055
4-Benzenesulfonylaminophenylacetic acid
CID 10446995
7-[4-[[4-(Methanesulfonamido)phenyl]methyl]phenyl]heptanoic acid
CID 15667464
2-[4-(Benzenesulfonamido)phenyl]propanoic acid
CID 44427702

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanoic acid (CID 19104275) is 2,2-dimethyl-4-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(CCC(C)(C)C(=O)O)cc2)cc1.
What is the InChIKey of 2,2-dimethyl-4-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanoic acid?
The InChIKey is LAZVSJKHOWQSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-14-4-10-17(11-5-14)25(23,24)20-16-8-6-15(7-9-16)12-13-19(2,3)18(21)22/h4-11,20H,12-13H2,1-3H3,(H,21,22).
What are the key properties of 2,2-dimethyl-4-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanoic acid?
2,2-dimethyl-4-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanoic acid has a molecular weight of 361.46 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanoic acid is sourced from PubChem (CID 19104275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).