2-[benzyl(ethyl)amino]-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid

C22H20F2N2O4S — CID 50766424

IUPAC2-[benzyl(ethyl)amino]-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid
SMILESCCN(Cc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1C(=O)O
InChIInChI=1S/C22H20F2N2O4S/c1-2-26(14-15-6-4-3-5-7-15)21-11-8-16(12-18(21)22(27)28)25-31(29,30)17-9-10-19(23)20(24)13-17/h3-13,25H,2,14H2,1H3,(H,27,28)
InChIKeyMSRRSLITLSUSJL-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.49
Rot. Bonds8

About 2-[benzyl(ethyl)amino]-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid

2-[benzyl(ethyl)amino]-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid (PubChem CID 50766424) has the molecular formula C22H20F2N2O4S and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-[benzyl(ethyl)amino]-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[benzyl(ethyl)amino]-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid
PubChem CID50766424
Molecular FormulaC22H20F2N2O4S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Name2-[benzyl(ethyl)amino]-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid
SMILESCCN(Cc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1C(=O)O
InChIInChI=1S/C22H20F2N2O4S/c1-2-26(14-15-6-4-3-5-7-15)21-11-8-16(12-18(21)22(27)28)25-31(29,30)17-9-10-19(23)20(24)13-17/h3-13,25H,2,14H2,1H3,(H,27,28)
InChIKeyMSRRSLITLSUSJL-UHFFFAOYSA-N
XLogP4.49
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055375
2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054939
5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid
CID 50766523
2-[benzyl(ethyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766428
2-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid
CID 50766693
2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 50766736
2-[benzyl(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055281
2-(diethylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055361
5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid
CID 50766772
2-(diethylamino)-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055369
2-[benzyl(methyl)amino]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055100
5-[(3,4-difluorophenyl)sulfonylamino]-2-[2-(dimethylamino)ethyl-ethylamino]pyridine-3-carboxylic acid
CID 53056671

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(ethyl)amino]-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[benzyl(ethyl)amino]-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid (CID 50766424) is 2-[benzyl(ethyl)amino]-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[benzyl(ethyl)amino]-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[benzyl(ethyl)amino]-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid is CCN(Cc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1C(=O)O.
What is the InChIKey of 2-[benzyl(ethyl)amino]-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid?
The InChIKey is MSRRSLITLSUSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4S/c1-2-26(14-15-6-4-3-5-7-15)21-11-8-16(12-18(21)22(27)28)25-31(29,30)17-9-10-19(23)20(24)13-17/h3-13,25H,2,14H2,1H3,(H,27,28).
What are the key properties of 2-[benzyl(ethyl)amino]-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid?
2-[benzyl(ethyl)amino]-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid has a molecular weight of 446.48 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(ethyl)amino]-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50766424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).