4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid

C13H17NO6S — CID 60780469

IUPAC4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)C(=O)OC
InChIInChI=1S/C13H17NO6S/c1-4-9-5-6-10(12(15)16)7-11(9)21(18,19)14-8(2)13(17)20-3/h5-8,14H,4H2,1-3H3,(H,15,16)
InChIKeyNXNIFAWXOOJDQY-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.79
Rot. Bonds6

About 4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid

4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid (PubChem CID 60780469) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
PubChem CID60780469
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)C(=O)OC
InChIInChI=1S/C13H17NO6S/c1-4-9-5-6-10(12(15)16)7-11(9)21(18,19)14-8(2)13(17)20-3/h5-8,14H,4H2,1-3H3,(H,15,16)
InChIKeyNXNIFAWXOOJDQY-UHFFFAOYSA-N
XLogP0.79
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 61498814
3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid
CID 79538518
4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 104759141
4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid
CID 113382850
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82712684
4-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 63328909
4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid
CID 43312377
5-bromo-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]thiophene-2-carboxylic acid
CID 43714248
5-bromo-4-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 60780487
4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63226617

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid (CID 60780469) is 4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)C(=O)OC.
What is the InChIKey of 4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid?
The InChIKey is NXNIFAWXOOJDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-4-9-5-6-10(12(15)16)7-11(9)21(18,19)14-8(2)13(17)20-3/h5-8,14H,4H2,1-3H3,(H,15,16).
What are the key properties of 4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid?
4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 60780469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).