3-amino-2-fluoro-6-methylbenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid

C22H28F2N2O8S2 — CID 158274953

IUPAC3-amino-2-fluoro-6-methylbenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid
SMILESCCCS(=O)(=O)N(c1ccc(C)c(C(=O)O)c1F)S(=O)(=O)CCC.Cc1ccc(N)c(F)c1C(=O)O
InChIInChI=1S/C14H20FNO6S2.C8H8FNO2/c1-4-8-23(19,20)16(24(21,22)9-5-2)11-7-6-10(3)12(13(11)15)14(17)18;1-4-2-3-5(10)7(9)6(4)8(11)12/h6-7H,4-5,8-9H2,1-3H3,(H,17,18);2-3H,10H2,1H3,(H,11,12)
InChIKeyGJMMOFGAOZXISI-UHFFFAOYSA-N
MW550.60 g/mol
LogP3.53
Rot. Bonds9

About 3-amino-2-fluoro-6-methylbenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid

3-amino-2-fluoro-6-methylbenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid (PubChem CID 158274953) has the molecular formula C22H28F2N2O8S2 and a molecular weight of 550.60 g/mol. Its IUPAC name is 3-amino-2-fluoro-6-methylbenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid.

Molecular Properties

Compound Name3-amino-2-fluoro-6-methylbenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid
PubChem CID158274953
Molecular FormulaC22H28F2N2O8S2
Molecular Weight550.60 g/mol
Exact Mass550.13
IUPAC Name3-amino-2-fluoro-6-methylbenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid
SMILESCCCS(=O)(=O)N(c1ccc(C)c(C(=O)O)c1F)S(=O)(=O)CCC.Cc1ccc(N)c(F)c1C(=O)O
InChIInChI=1S/C14H20FNO6S2.C8H8FNO2/c1-4-8-23(19,20)16(24(21,22)9-5-2)11-7-6-10(3)12(13(11)15)14(17)18;1-4-2-3-5(10)7(9)6(4)8(11)12/h6-7H,4-5,8-9H2,1-3H3,(H,17,18);2-3H,10H2,1H3,(H,11,12)
InChIKeyGJMMOFGAOZXISI-UHFFFAOYSA-N
XLogP3.53
TPSA172.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.60
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-2,6-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid
CID 162221178
3-[bis(butylsulfonyl)amino]-2,6-difluorobenzoic acid
CID 123294885
3-[bis(propylsulfonyl)amino]-2-chloro-6-fluorobenzoic acid
CID 91565032
methyl 3-amino-2-fluoro-6-methylbenzoate
CID 84768925
2-fluoro-4-methylbenzene-1,3-dicarboxylic acid;formamide
CID 174895281
6-amino-2-methyl-3-propylbenzoic acid
CID 91609404
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
3-amino-N-ethyl-2,6-difluoro-N-propylbenzamide
CID 79773079
N-(3-amino-4-methylphenyl)-N-ethylpropane-1-sulfonamide
CID 39358343
ethyl 3-amino-6-chloro-2-fluorobenzoate
CID 59418461
2-amino-6-(diethylamino)-3-fluorobenzoic acid
CID 83215090
2-amino-4-ethyl-6-fluorobenzoic acid
CID 146075343

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-fluoro-6-methylbenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid?
The IUPAC name of 3-amino-2-fluoro-6-methylbenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid (CID 158274953) is 3-amino-2-fluoro-6-methylbenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid.
What is the SMILES notation for 3-amino-2-fluoro-6-methylbenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid?
The canonical SMILES for 3-amino-2-fluoro-6-methylbenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid is CCCS(=O)(=O)N(c1ccc(C)c(C(=O)O)c1F)S(=O)(=O)CCC.Cc1ccc(N)c(F)c1C(=O)O.
What is the InChIKey of 3-amino-2-fluoro-6-methylbenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid?
The InChIKey is GJMMOFGAOZXISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO6S2.C8H8FNO2/c1-4-8-23(19,20)16(24(21,22)9-5-2)11-7-6-10(3)12(13(11)15)14(17)18;1-4-2-3-5(10)7(9)6(4)8(11)12/h6-7H,4-5,8-9H2,1-3H3,(H,17,18);2-3H,10H2,1H3,(H,11,12).
What are the key properties of 3-amino-2-fluoro-6-methylbenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid?
3-amino-2-fluoro-6-methylbenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid has a molecular weight of 550.60 g/mol, XLogP of 3.53, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-fluoro-6-methylbenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid is sourced from PubChem (CID 158274953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).