2-methyl-2-[4-[(5-methylsulfonylthiophene-2-carbonyl)amino]phenyl]propanoic acid

C16H17NO5S2 — CID 122108024

IUPAC2-methyl-2-[4-[(5-methylsulfonylthiophene-2-carbonyl)amino]phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC(=O)c2ccc(S(C)(=O)=O)s2)cc1
InChIInChI=1S/C16H17NO5S2/c1-16(2,15(19)20)10-4-6-11(7-5-10)17-14(18)12-8-9-13(23-12)24(3,21)22/h4-9H,1-3H3,(H,17,18)(H,19,20)
InChIKeyBXBZWEONGOOZML-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.77
Rot. Bonds5

About 2-methyl-2-[4-[(5-methylsulfonylthiophene-2-carbonyl)amino]phenyl]propanoic acid

2-methyl-2-[4-[(5-methylsulfonylthiophene-2-carbonyl)amino]phenyl]propanoic acid (PubChem CID 122108024) has the molecular formula C16H17NO5S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-methyl-2-[4-[(5-methylsulfonylthiophene-2-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[(5-methylsulfonylthiophene-2-carbonyl)amino]phenyl]propanoic acid
PubChem CID122108024
Molecular FormulaC16H17NO5S2
Molecular Weight367.45 g/mol
Exact Mass367.05
IUPAC Name2-methyl-2-[4-[(5-methylsulfonylthiophene-2-carbonyl)amino]phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC(=O)c2ccc(S(C)(=O)=O)s2)cc1
InChIInChI=1S/C16H17NO5S2/c1-16(2,15(19)20)10-4-6-11(7-5-10)17-14(18)12-8-9-13(23-12)24(3,21)22/h4-9H,1-3H3,(H,17,18)(H,19,20)
InChIKeyBXBZWEONGOOZML-UHFFFAOYSA-N
XLogP2.77
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-[4-[(4-methyl-3-methylsulfonylbenzoyl)amino]phenyl]propanoic acid
CID 119253841
2-methyl-2-[4-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]phenyl]propanoic acid
CID 120528728
N-(4-methylphenyl)-5-(4-methylphenyl)sulfonylthiophene-2-carboxamide
CID 53124608
2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid
CID 122108269
2-methyl-2-[4-[(2-methylbenzoyl)amino]phenyl]propanoic acid
CID 84587288
2-methyl-2-[4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]phenyl]propanoic acid
CID 80549406
2-methyl-2-[4-[[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]amino]phenyl]propanoic acid
CID 120528782
5,5-dimethyl-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]hexanoic acid
CID 122109140
2-[4-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]phenyl]-2-methylpropanoic acid
CID 119254007
2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 119253809
2-methyl-2-[4-[(3-methylfuran-2-carbonyl)amino]phenyl]propanoic acid
CID 80549404
2-[4-[(2,5-dimethylbenzoyl)amino]phenyl]-2-methylpropanoic acid
CID 119254214

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(5-methylsulfonylthiophene-2-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[(5-methylsulfonylthiophene-2-carbonyl)amino]phenyl]propanoic acid (CID 122108024) is 2-methyl-2-[4-[(5-methylsulfonylthiophene-2-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[(5-methylsulfonylthiophene-2-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[(5-methylsulfonylthiophene-2-carbonyl)amino]phenyl]propanoic acid is CC(C)(C(=O)O)c1ccc(NC(=O)c2ccc(S(C)(=O)=O)s2)cc1.
What is the InChIKey of 2-methyl-2-[4-[(5-methylsulfonylthiophene-2-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is BXBZWEONGOOZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S2/c1-16(2,15(19)20)10-4-6-11(7-5-10)17-14(18)12-8-9-13(23-12)24(3,21)22/h4-9H,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-2-[4-[(5-methylsulfonylthiophene-2-carbonyl)amino]phenyl]propanoic acid?
2-methyl-2-[4-[(5-methylsulfonylthiophene-2-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 367.45 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[(5-methylsulfonylthiophene-2-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 122108024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).