2-methyl-5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfonylbenzoic acid

C14H19NO5S — CID 43140711

IUPAC2-methyl-5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfonylbenzoic acid
SMILESCc1ccc(S(=O)(=O)C(C)C(=O)NC(C)C)cc1C(=O)O
InChIInChI=1S/C14H19NO5S/c1-8(2)15-13(16)10(4)21(19,20)11-6-5-9(3)12(7-11)14(17)18/h5-8,10H,1-4H3,(H,15,16)(H,17,18)
InChIKeyFWZRUSDCMWTPCL-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.38
Rot. Bonds5

About 2-methyl-5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfonylbenzoic acid

2-methyl-5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfonylbenzoic acid (PubChem CID 43140711) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-methyl-5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-methyl-5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfonylbenzoic acid
PubChem CID43140711
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-methyl-5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfonylbenzoic acid
SMILESCc1ccc(S(=O)(=O)C(C)C(=O)NC(C)C)cc1C(=O)O
InChIInChI=1S/C14H19NO5S/c1-8(2)15-13(16)10(4)21(19,20)11-6-5-9(3)12(7-11)14(17)18/h5-8,10H,1-4H3,(H,15,16)(H,17,18)
InChIKeyFWZRUSDCMWTPCL-UHFFFAOYSA-N
XLogP1.38
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfonylbenzoic acid
CID 75466679
2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid
CID 62625736
2-fluoro-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43140848
2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid
CID 64630006
2-methoxy-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43323024
2-methyl-5-[(4-propan-2-yloxyphenyl)sulfamoyl]benzoic acid
CID 51113766
5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]-2-methylbenzoic acid
CID 107848139
2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid
CID 61395216
5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 83177838
5-(2-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 102695710
5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid
CID 60748903
2-(4-amino-3-methylphenyl)sulfonyl-N-pentylpropanamide
CID 81185850

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfonylbenzoic acid?
The IUPAC name of 2-methyl-5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfonylbenzoic acid (CID 43140711) is 2-methyl-5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-methyl-5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-methyl-5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfonylbenzoic acid is Cc1ccc(S(=O)(=O)C(C)C(=O)NC(C)C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfonylbenzoic acid?
The InChIKey is FWZRUSDCMWTPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-8(2)15-13(16)10(4)21(19,20)11-6-5-9(3)12(7-11)14(17)18/h5-8,10H,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfonylbenzoic acid?
2-methyl-5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfonylbenzoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfonylbenzoic acid is sourced from PubChem (CID 43140711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).