2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid

C13H17NO5S — CID 24703260

IUPAC2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid
SMILESCCC(C)NC(=O)CS(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H17NO5S/c1-3-9(2)14-12(15)8-20(18,19)11-7-5-4-6-10(11)13(16)17/h4-7,9H,3,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyDKRRZFRSNCLMRN-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.07
Rot. Bonds6

About 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid

2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid (PubChem CID 24703260) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid
PubChem CID24703260
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid
SMILESCCC(C)NC(=O)CS(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H17NO5S/c1-3-9(2)14-12(15)8-20(18,19)11-7-5-4-6-10(11)13(16)17/h4-7,9H,3,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyDKRRZFRSNCLMRN-UHFFFAOYSA-N
XLogP1.07
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-propylsulfonylbenzamide
CID 17224858
2-bromo-5-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43323148
2-(5-amino-2-methylphenyl)sulfonyl-N-butan-2-ylacetamide
CID 81191298
2-(2-fluoropropylsulfonyl)benzoic acid
CID 84705661
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 16795753
2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 61486233
2-(2-fluorophenyl)sulfonyl-N-pentan-3-ylacetamide
CID 47218676
4-bromo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
CID 115382213
2-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215504
2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
CID 43323433
2-(ethylsulfamoyl)benzoic acid
CID 18725198
3-[2-(tert-butylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
CID 81437169

Frequently Asked Questions

What is the IUPAC name of 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid?
The IUPAC name of 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid (CID 24703260) is 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid.
What is the SMILES notation for 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid?
The canonical SMILES for 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid is CCC(C)NC(=O)CS(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid?
The InChIKey is DKRRZFRSNCLMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-3-9(2)14-12(15)8-20(18,19)11-7-5-4-6-10(11)13(16)17/h4-7,9H,3,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid?
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid is sourced from PubChem (CID 24703260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).