2-[3-(7-chloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)anilino]ethanesulfonyl fluoride

C17H14ClFN2O4S — CID 54698106

IUPAC2-[3-(7-chloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)anilino]ethanesulfonyl fluoride
SMILESO=c1[nH]c2cc(Cl)ccc2c(O)c1-c1cccc(NCCS(=O)(=O)F)c1
InChIInChI=1S/C17H14ClFN2O4S/c18-11-4-5-13-14(9-11)21-17(23)15(16(13)22)10-2-1-3-12(8-10)20-6-7-26(19,24)25/h1-5,8-9,20H,6-7H2,(H2,21,22,23)
InChIKeyPWSNMZQMCLBAOZ-UHFFFAOYSA-N
MW396.83 g/mol
LogP3.27
Rot. Bonds5

About 2-[3-(7-chloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)anilino]ethanesulfonyl fluoride

2-[3-(7-chloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)anilino]ethanesulfonyl fluoride (PubChem CID 54698106) has the molecular formula C17H14ClFN2O4S and a molecular weight of 396.83 g/mol. Its IUPAC name is 2-[3-(7-chloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)anilino]ethanesulfonyl fluoride.

Molecular Properties

Compound Name2-[3-(7-chloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)anilino]ethanesulfonyl fluoride
PubChem CID54698106
Molecular FormulaC17H14ClFN2O4S
Molecular Weight396.83 g/mol
Exact Mass396.03
IUPAC Name2-[3-(7-chloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)anilino]ethanesulfonyl fluoride
SMILESO=c1[nH]c2cc(Cl)ccc2c(O)c1-c1cccc(NCCS(=O)(=O)F)c1
InChIInChI=1S/C17H14ClFN2O4S/c18-11-4-5-13-14(9-11)21-17(23)15(16(13)22)10-2-1-3-12(8-10)20-6-7-26(19,24)25/h1-5,8-9,20H,6-7H2,(H2,21,22,23)
InChIKeyPWSNMZQMCLBAOZ-UHFFFAOYSA-N
XLogP3.27
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-chloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)anilino]ethanesulfonyl fluoride?
The IUPAC name of 2-[3-(7-chloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)anilino]ethanesulfonyl fluoride (CID 54698106) is 2-[3-(7-chloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)anilino]ethanesulfonyl fluoride.
What is the SMILES notation for 2-[3-(7-chloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)anilino]ethanesulfonyl fluoride?
The canonical SMILES for 2-[3-(7-chloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)anilino]ethanesulfonyl fluoride is O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1cccc(NCCS(=O)(=O)F)c1.
What is the InChIKey of 2-[3-(7-chloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)anilino]ethanesulfonyl fluoride?
The InChIKey is PWSNMZQMCLBAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O4S/c18-11-4-5-13-14(9-11)21-17(23)15(16(13)22)10-2-1-3-12(8-10)20-6-7-26(19,24)25/h1-5,8-9,20H,6-7H2,(H2,21,22,23).
What are the key properties of 2-[3-(7-chloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)anilino]ethanesulfonyl fluoride?
2-[3-(7-chloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)anilino]ethanesulfonyl fluoride has a molecular weight of 396.83 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-chloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)anilino]ethanesulfonyl fluoride is sourced from PubChem (CID 54698106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).