2-(3-amino-3-oxopropyl)sulfonylbenzoic acid

C10H11NO5S — CID 43152539

IUPAC2-(3-amino-3-oxopropyl)sulfonylbenzoic acid
SMILESNC(=O)CCS(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C10H11NO5S/c11-9(12)5-6-17(15,16)8-4-2-1-3-7(8)10(13)14/h1-4H,5-6H2,(H2,11,12)(H,13,14)
InChIKeyPKMJSXJMNSWILE-UHFFFAOYSA-N
MW257.27 g/mol
LogP0.03
Rot. Bonds5

About 2-(3-amino-3-oxopropyl)sulfonylbenzoic acid

2-(3-amino-3-oxopropyl)sulfonylbenzoic acid (PubChem CID 43152539) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-(3-amino-3-oxopropyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-(3-amino-3-oxopropyl)sulfonylbenzoic acid
PubChem CID43152539
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name2-(3-amino-3-oxopropyl)sulfonylbenzoic acid
SMILESNC(=O)CCS(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C10H11NO5S/c11-9(12)5-6-17(15,16)8-4-2-1-3-7(8)10(13)14/h1-4H,5-6H2,(H2,11,12)(H,13,14)
InChIKeyPKMJSXJMNSWILE-UHFFFAOYSA-N
XLogP0.03
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 66878034
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CID 561426
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CID 43310232
2-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid
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2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid
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2-(2-fluoropropylsulfonyl)benzoic acid
CID 84705661
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CID 87872456
2-(3-amino-3-oxopropyl)benzoic acid
CID 19261660
2-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 20983894
2-[(4-bromophenyl)methylsulfonyl]benzoic acid
CID 13379043
hexanamide;phthalic acid
CID 159778698
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CID 24696772

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-oxopropyl)sulfonylbenzoic acid?
The IUPAC name of 2-(3-amino-3-oxopropyl)sulfonylbenzoic acid (CID 43152539) is 2-(3-amino-3-oxopropyl)sulfonylbenzoic acid.
What is the SMILES notation for 2-(3-amino-3-oxopropyl)sulfonylbenzoic acid?
The canonical SMILES for 2-(3-amino-3-oxopropyl)sulfonylbenzoic acid is NC(=O)CCS(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(3-amino-3-oxopropyl)sulfonylbenzoic acid?
The InChIKey is PKMJSXJMNSWILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5S/c11-9(12)5-6-17(15,16)8-4-2-1-3-7(8)10(13)14/h1-4H,5-6H2,(H2,11,12)(H,13,14).
What are the key properties of 2-(3-amino-3-oxopropyl)sulfonylbenzoic acid?
2-(3-amino-3-oxopropyl)sulfonylbenzoic acid has a molecular weight of 257.27 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-oxopropyl)sulfonylbenzoic acid is sourced from PubChem (CID 43152539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).