3-methylsulfonyl-5-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]benzoic acid

C16H17NO5S2 — CID 119257689

IUPAC3-methylsulfonyl-5-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]benzoic acid
SMILESCC(C)(C(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1)c1cccs1
InChIInChI=1S/C16H17NO5S2/c1-16(2,13-5-4-6-23-13)15(20)17-11-7-10(14(18)19)8-12(9-11)24(3,21)22/h4-9H,1-3H3,(H,17,20)(H,18,19)
InChIKeyUZOFIJDMTUBHBY-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.77
Rot. Bonds5

About 3-methylsulfonyl-5-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]benzoic acid

3-methylsulfonyl-5-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]benzoic acid (PubChem CID 119257689) has the molecular formula C16H17NO5S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-methylsulfonyl-5-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-methylsulfonyl-5-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]benzoic acid
PubChem CID119257689
Molecular FormulaC16H17NO5S2
Molecular Weight367.45 g/mol
Exact Mass367.05
IUPAC Name3-methylsulfonyl-5-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]benzoic acid
SMILESCC(C)(C(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1)c1cccs1
InChIInChI=1S/C16H17NO5S2/c1-16(2,13-5-4-6-23-13)15(20)17-11-7-10(14(18)19)8-12(9-11)24(3,21)22/h4-9H,1-3H3,(H,17,20)(H,18,19)
InChIKeyUZOFIJDMTUBHBY-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

3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid
CID 119257906
3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid
CID 119257865
N-[3-[chloro(difluoro)methyl]phenyl]-2-methyl-2-thiophen-2-ylpropanamide
CID 139604604
3-[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]phenyl]propanoic acid
CID 119252211
3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid
CID 119257754
3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257897
3-[(3-hydroxy-4-phenylbutanoyl)amino]-5-methylsulfonylbenzoic acid
CID 167776993
3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid
CID 91369398
2-methyl-2-thiophen-2-ylpropanoic acid;hydrochloride
CID 67842906
3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid
CID 119257791
3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid
CID 169371114
methyl 3-[(2-amino-2-methylpentanoyl)amino]-5-methylsulfonylbenzoate
CID 119814799

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-5-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]benzoic acid?
The IUPAC name of 3-methylsulfonyl-5-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]benzoic acid (CID 119257689) is 3-methylsulfonyl-5-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]benzoic acid.
What is the SMILES notation for 3-methylsulfonyl-5-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]benzoic acid?
The canonical SMILES for 3-methylsulfonyl-5-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]benzoic acid is CC(C)(C(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1)c1cccs1.
What is the InChIKey of 3-methylsulfonyl-5-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]benzoic acid?
The InChIKey is UZOFIJDMTUBHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S2/c1-16(2,13-5-4-6-23-13)15(20)17-11-7-10(14(18)19)8-12(9-11)24(3,21)22/h4-9H,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-methylsulfonyl-5-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]benzoic acid?
3-methylsulfonyl-5-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]benzoic 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 3-methylsulfonyl-5-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]benzoic acid is sourced from PubChem (CID 119257689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).