3-(3-chlorophenyl)sulfonyl-6-fluoro-1-[(4-fluorophenyl)methyl]-7-morpholin-4-ylquinolin-4-one

C26H21ClF2N2O4S — CID 20905324

IUPAC3-(3-chlorophenyl)sulfonyl-6-fluoro-1-[(4-fluorophenyl)methyl]-7-morpholin-4-ylquinolin-4-one
SMILESO=c1c(S(=O)(=O)c2cccc(Cl)c2)cn(Cc2ccc(F)cc2)c2cc(N3CCOCC3)c(F)cc12
InChIInChI=1S/C26H21ClF2N2O4S/c27-18-2-1-3-20(12-18)36(33,34)25-16-31(15-17-4-6-19(28)7-5-17)23-14-24(30-8-10-35-11-9-30)22(29)13-21(23)26(25)32/h1-7,12-14,16H,8-11,15H2
InChIKeyQVCZWIQRCUUDBL-UHFFFAOYSA-N
MW530.98 g/mol
LogP4.65
Rot. Bonds5

About 3-(3-chlorophenyl)sulfonyl-6-fluoro-1-[(4-fluorophenyl)methyl]-7-morpholin-4-ylquinolin-4-one

3-(3-chlorophenyl)sulfonyl-6-fluoro-1-[(4-fluorophenyl)methyl]-7-morpholin-4-ylquinolin-4-one (PubChem CID 20905324) has the molecular formula C26H21ClF2N2O4S and a molecular weight of 530.98 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfonyl-6-fluoro-1-[(4-fluorophenyl)methyl]-7-morpholin-4-ylquinolin-4-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfonyl-6-fluoro-1-[(4-fluorophenyl)methyl]-7-morpholin-4-ylquinolin-4-one
PubChem CID20905324
Molecular FormulaC26H21ClF2N2O4S
Molecular Weight530.98 g/mol
Exact Mass530.09
IUPAC Name3-(3-chlorophenyl)sulfonyl-6-fluoro-1-[(4-fluorophenyl)methyl]-7-morpholin-4-ylquinolin-4-one
SMILESO=c1c(S(=O)(=O)c2cccc(Cl)c2)cn(Cc2ccc(F)cc2)c2cc(N3CCOCC3)c(F)cc12
InChIInChI=1S/C26H21ClF2N2O4S/c27-18-2-1-3-20(12-18)36(33,34)25-16-31(15-17-4-6-19(28)7-5-17)23-14-24(30-8-10-35-11-9-30)22(29)13-21(23)26(25)32/h1-7,12-14,16H,8-11,15H2
InChIKeyQVCZWIQRCUUDBL-UHFFFAOYSA-N
XLogP4.65
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.98
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfonyl-6-fluoro-1-[(4-fluorophenyl)methyl]-7-morpholin-4-ylquinolin-4-one?
The IUPAC name of 3-(3-chlorophenyl)sulfonyl-6-fluoro-1-[(4-fluorophenyl)methyl]-7-morpholin-4-ylquinolin-4-one (CID 20905324) is 3-(3-chlorophenyl)sulfonyl-6-fluoro-1-[(4-fluorophenyl)methyl]-7-morpholin-4-ylquinolin-4-one.
What is the SMILES notation for 3-(3-chlorophenyl)sulfonyl-6-fluoro-1-[(4-fluorophenyl)methyl]-7-morpholin-4-ylquinolin-4-one?
The canonical SMILES for 3-(3-chlorophenyl)sulfonyl-6-fluoro-1-[(4-fluorophenyl)methyl]-7-morpholin-4-ylquinolin-4-one is O=c1c(S(=O)(=O)c2cccc(Cl)c2)cn(Cc2ccc(F)cc2)c2cc(N3CCOCC3)c(F)cc12.
What is the InChIKey of 3-(3-chlorophenyl)sulfonyl-6-fluoro-1-[(4-fluorophenyl)methyl]-7-morpholin-4-ylquinolin-4-one?
The InChIKey is QVCZWIQRCUUDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N2O4S/c27-18-2-1-3-20(12-18)36(33,34)25-16-31(15-17-4-6-19(28)7-5-17)23-14-24(30-8-10-35-11-9-30)22(29)13-21(23)26(25)32/h1-7,12-14,16H,8-11,15H2.
What are the key properties of 3-(3-chlorophenyl)sulfonyl-6-fluoro-1-[(4-fluorophenyl)methyl]-7-morpholin-4-ylquinolin-4-one?
3-(3-chlorophenyl)sulfonyl-6-fluoro-1-[(4-fluorophenyl)methyl]-7-morpholin-4-ylquinolin-4-one has a molecular weight of 530.98 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfonyl-6-fluoro-1-[(4-fluorophenyl)methyl]-7-morpholin-4-ylquinolin-4-one is sourced from PubChem (CID 20905324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).