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

C21H25F3N2O8S2 — CID 162221178

IUPAC3-amino-2,6-difluorobenzoic 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.Nc1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C14H20FNO6S2.C7H5F2NO2/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;8-3-1-2-4(10)6(9)5(3)7(11)12/h6-7H,4-5,8-9H2,1-3H3,(H,17,18);1-2H,10H2,(H,11,12)
InChIKeyZUDIPVLFCWNGRL-UHFFFAOYSA-N
MW554.57 g/mol
LogP3.36
Rot. Bonds9

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

3-amino-2,6-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid (PubChem CID 162221178) has the molecular formula C21H25F3N2O8S2 and a molecular weight of 554.57 g/mol. Its IUPAC name is 3-amino-2,6-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid.

Molecular Properties

Compound Name3-amino-2,6-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid
PubChem CID162221178
Molecular FormulaC21H25F3N2O8S2
Molecular Weight554.57 g/mol
Exact Mass554.10
IUPAC Name3-amino-2,6-difluorobenzoic 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.Nc1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C14H20FNO6S2.C7H5F2NO2/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;8-3-1-2-4(10)6(9)5(3)7(11)12/h6-7H,4-5,8-9H2,1-3H3,(H,17,18);1-2H,10H2,(H,11,12)
InChIKeyZUDIPVLFCWNGRL-UHFFFAOYSA-N
XLogP3.36
TPSA172.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.57
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-amino-2-fluoro-6-methylbenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid
CID 158274953
3-[bis(butylsulfonyl)amino]-2,6-difluorobenzoic acid
CID 123294885
3-[bis(propylsulfonyl)amino]-2-chloro-6-fluorobenzoic acid
CID 91565032
sodium;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;methane;methyl 3-[bis(propylsulfonyl)amino]-2,6-difluorobenzoate;hydroxide
CID 160924855
3-(dimethylamino)-2,6-difluorobenzoic acid
CID 130586913
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
3-amino-N-ethyl-2,6-difluoro-N-propylbenzamide
CID 79773079
2-carboxy-1,3-difluoro-4-[propyl(sulfinato)amino]benzene
CID 68726268
2,6-difluoro-3-(pentylsulfonylamino)benzoic acid
CID 135240282
3-amino-6-fluorophthalic acid
CID 142417413
1-(3-amino-2,6-difluorophenyl)-2-chloroethanone
CID 171017114
6-fluoro-2-methyl-3-[3-propylsulfonylpropyl(sulfino)amino]benzoic acid
CID 66841199

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,6-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid?
The IUPAC name of 3-amino-2,6-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid (CID 162221178) is 3-amino-2,6-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid.
What is the SMILES notation for 3-amino-2,6-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid?
The canonical SMILES for 3-amino-2,6-difluorobenzoic 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.Nc1ccc(F)c(C(=O)O)c1F.
What is the InChIKey of 3-amino-2,6-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid?
The InChIKey is ZUDIPVLFCWNGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO6S2.C7H5F2NO2/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;8-3-1-2-4(10)6(9)5(3)7(11)12/h6-7H,4-5,8-9H2,1-3H3,(H,17,18);1-2H,10H2,(H,11,12).
What are the key properties of 3-amino-2,6-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid?
3-amino-2,6-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid has a molecular weight of 554.57 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,6-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid is sourced from PubChem (CID 162221178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).