2-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid

C17H18F2N2O4S — CID 50766693

IUPAC2-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid
SMILESCCN(CC)c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1C(=O)O
InChIInChI=1S/C17H18F2N2O4S/c1-3-21(4-2)15-8-6-12(10-13(15)17(22)23)20-26(24,25)16-9-11(18)5-7-14(16)19/h5-10,20H,3-4H2,1-2H3,(H,22,23)
InChIKeyIWKVSTRVVYDWQZ-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.31
Rot. Bonds7

About 2-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid

2-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid (PubChem CID 50766693) has the molecular formula C17H18F2N2O4S and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid
PubChem CID50766693
Molecular FormulaC17H18F2N2O4S
Molecular Weight384.40 g/mol
Exact Mass384.10
IUPAC Name2-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid
SMILESCCN(CC)c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1C(=O)O
InChIInChI=1S/C17H18F2N2O4S/c1-3-21(4-2)15-8-6-12(10-13(15)17(22)23)20-26(24,25)16-9-11(18)5-7-14(16)19/h5-10,20H,3-4H2,1-2H3,(H,22,23)
InChIKeyIWKVSTRVVYDWQZ-UHFFFAOYSA-N
XLogP3.31
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid (CID 50766693) is 2-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid is CCN(CC)c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1C(=O)O.
What is the InChIKey of 2-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid?
The InChIKey is IWKVSTRVVYDWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O4S/c1-3-21(4-2)15-8-6-12(10-13(15)17(22)23)20-26(24,25)16-9-11(18)5-7-14(16)19/h5-10,20H,3-4H2,1-2H3,(H,22,23).
What are the key properties of 2-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid?
2-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid has a molecular weight of 384.40 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50766693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).