2-methyl-2-[3-[(3-methylphenyl)methylsulfonylamino]phenyl]propanoic acid

C18H21NO4S — CID 167927121

IUPAC2-methyl-2-[3-[(3-methylphenyl)methylsulfonylamino]phenyl]propanoic acid
SMILESCc1cccc(CS(=O)(=O)Nc2cccc(C(C)(C)C(=O)O)c2)c1
InChIInChI=1S/C18H21NO4S/c1-13-6-4-7-14(10-13)12-24(22,23)19-16-9-5-8-15(11-16)18(2,3)17(20)21/h4-11,19H,12H2,1-3H3,(H,20,21)
InChIKeyOVLPLYWQVJDGIH-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.30
Rot. Bonds6

About 2-methyl-2-[3-[(3-methylphenyl)methylsulfonylamino]phenyl]propanoic acid

2-methyl-2-[3-[(3-methylphenyl)methylsulfonylamino]phenyl]propanoic acid (PubChem CID 167927121) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-methyl-2-[3-[(3-methylphenyl)methylsulfonylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[(3-methylphenyl)methylsulfonylamino]phenyl]propanoic acid
PubChem CID167927121
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name2-methyl-2-[3-[(3-methylphenyl)methylsulfonylamino]phenyl]propanoic acid
SMILESCc1cccc(CS(=O)(=O)Nc2cccc(C(C)(C)C(=O)O)c2)c1
InChIInChI=1S/C18H21NO4S/c1-13-6-4-7-14(10-13)12-24(22,23)19-16-9-5-8-15(11-16)18(2,3)17(20)21/h4-11,19H,12H2,1-3H3,(H,20,21)
InChIKeyOVLPLYWQVJDGIH-UHFFFAOYSA-N
XLogP3.30
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylphenyl)-N-(3-methylsulfonylphenyl)methanesulfonamide
CID 110779468
2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 55068083
1-(4-chlorophenyl)-N-(3-methylphenyl)methanesulfonamide
CID 18891258
[3-[(3-aminophenyl)methylsulfonylamino]phenyl]carbamic acid
CID 66880835
4-[(3-methylphenyl)methylsulfonyl]benzoic acid
CID 24710637
ethyl N-[(3-methylphenyl)methylsulfonyl]carbamate
CID 175275781
N-(1,3-benzoxazol-6-yl)-1-(3-methylphenyl)methanesulfonamide
CID 110728958
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-1-(3-methylphenyl)methanesulfonamide
CID 71788801
N-(2-methyl-1,3-benzoxazol-6-yl)-1-(3-methylphenyl)methanesulfonamide
CID 110729080
1-(3-methylphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanesulfonamide
CID 100683139
N-(4,4-dimethylpentyl)-1-(3-methylphenyl)methanesulfonamide
CID 110421112
2,2-dimethyl-4-(3-methylphenyl)butanoic acid
CID 69050886

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[(3-methylphenyl)methylsulfonylamino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[3-[(3-methylphenyl)methylsulfonylamino]phenyl]propanoic acid (CID 167927121) is 2-methyl-2-[3-[(3-methylphenyl)methylsulfonylamino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[(3-methylphenyl)methylsulfonylamino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-[(3-methylphenyl)methylsulfonylamino]phenyl]propanoic acid is Cc1cccc(CS(=O)(=O)Nc2cccc(C(C)(C)C(=O)O)c2)c1.
What is the InChIKey of 2-methyl-2-[3-[(3-methylphenyl)methylsulfonylamino]phenyl]propanoic acid?
The InChIKey is OVLPLYWQVJDGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-13-6-4-7-14(10-13)12-24(22,23)19-16-9-5-8-15(11-16)18(2,3)17(20)21/h4-11,19H,12H2,1-3H3,(H,20,21).
What are the key properties of 2-methyl-2-[3-[(3-methylphenyl)methylsulfonylamino]phenyl]propanoic acid?
2-methyl-2-[3-[(3-methylphenyl)methylsulfonylamino]phenyl]propanoic acid has a molecular weight of 347.44 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[(3-methylphenyl)methylsulfonylamino]phenyl]propanoic acid is sourced from PubChem (CID 167927121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).