3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid

C11H13FN2O6S — CID 106168371

IUPAC3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)NCC(O)C(N)=O
InChIInChI=1S/C11H13FN2O6S/c1-5-7(12)2-6(11(17)18)3-9(5)21(19,20)14-4-8(15)10(13)16/h2-3,8,14-15H,4H2,1H3,(H2,13,16)(H,17,18)
InChIKeyKZSYVHQDMBRVAV-UHFFFAOYSA-N
MW320.30 g/mol
LogP-1.04
Rot. Bonds6

About 3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid

3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid (PubChem CID 106168371) has the molecular formula C11H13FN2O6S and a molecular weight of 320.30 g/mol. Its IUPAC name is 3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
PubChem CID106168371
Molecular FormulaC11H13FN2O6S
Molecular Weight320.30 g/mol
Exact Mass320.05
IUPAC Name3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)NCC(O)C(N)=O
InChIInChI=1S/C11H13FN2O6S/c1-5-7(12)2-6(11(17)18)3-9(5)21(19,20)14-4-8(15)10(13)16/h2-3,8,14-15H,4H2,1H3,(H2,13,16)(H,17,18)
InChIKeyKZSYVHQDMBRVAV-UHFFFAOYSA-N
XLogP-1.04
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 5-1.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 106168362
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 106168352
3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
CID 66168902
3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 43510378
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4-fluorobenzoic acid
CID 106168366
3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid
CID 66092701
3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid
CID 62691999
3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 61043671
3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 106168720
3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid
CID 106840447
3-[(5-amino-2,3-dimethylphenyl)sulfonylamino]-2-hydroxypropanamide
CID 106165001
3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 104654823

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid?
The IUPAC name of 3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid (CID 106168371) is 3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid?
The canonical SMILES for 3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid is Cc1c(F)cc(C(=O)O)cc1S(=O)(=O)NCC(O)C(N)=O.
What is the InChIKey of 3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid?
The InChIKey is KZSYVHQDMBRVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O6S/c1-5-7(12)2-6(11(17)18)3-9(5)21(19,20)14-4-8(15)10(13)16/h2-3,8,14-15H,4H2,1H3,(H2,13,16)(H,17,18).
What are the key properties of 3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid?
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid has a molecular weight of 320.30 g/mol, XLogP of -1.04, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 106168371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).