[4-[[(6-nitro-2-oxochromen-4-yl)amino]methyl]phenyl] 3-chloro-2-fluorobenzenesulfonate

C22H14ClFN2O7S — CID 175578477

IUPAC[4-[[(6-nitro-2-oxochromen-4-yl)amino]methyl]phenyl] 3-chloro-2-fluorobenzenesulfonate
SMILESO=c1cc(NCc2ccc(OS(=O)(=O)c3cccc(Cl)c3F)cc2)c2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C22H14ClFN2O7S/c23-17-2-1-3-20(22(17)24)34(30,31)33-15-7-4-13(5-8-15)12-25-18-11-21(27)32-19-9-6-14(26(28)29)10-16(18)19/h1-11,25H,12H2
InChIKeyPXNUTSMKNCHIPE-UHFFFAOYSA-N
MW504.88 g/mol
LogP4.87
Rot. Bonds7

About [4-[[(6-nitro-2-oxochromen-4-yl)amino]methyl]phenyl] 3-chloro-2-fluorobenzenesulfonate

[4-[[(6-nitro-2-oxochromen-4-yl)amino]methyl]phenyl] 3-chloro-2-fluorobenzenesulfonate (PubChem CID 175578477) has the molecular formula C22H14ClFN2O7S and a molecular weight of 504.88 g/mol. Its IUPAC name is [4-[[(6-nitro-2-oxochromen-4-yl)amino]methyl]phenyl] 3-chloro-2-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[(6-nitro-2-oxochromen-4-yl)amino]methyl]phenyl] 3-chloro-2-fluorobenzenesulfonate
PubChem CID175578477
Molecular FormulaC22H14ClFN2O7S
Molecular Weight504.88 g/mol
Exact Mass504.02
IUPAC Name[4-[[(6-nitro-2-oxochromen-4-yl)amino]methyl]phenyl] 3-chloro-2-fluorobenzenesulfonate
SMILESO=c1cc(NCc2ccc(OS(=O)(=O)c3cccc(Cl)c3F)cc2)c2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C22H14ClFN2O7S/c23-17-2-1-3-20(22(17)24)34(30,31)33-15-7-4-13(5-8-15)12-25-18-11-21(27)32-19-9-6-14(26(28)29)10-16(18)19/h1-11,25H,12H2
InChIKeyPXNUTSMKNCHIPE-UHFFFAOYSA-N
XLogP4.87
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.88
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chlorophenyl)methylamino]-6-nitrochromen-2-one
CID 171475635
[2-oxo-4-(trifluoromethyl)chromen-7-yl] 3-chloro-2-fluorobenzenesulfonate
CID 39620281
2-chloro-N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]benzenesulfonamide
CID 171475618
(4-nitrophenyl) 2,3-dichlorobenzenesulfonate
CID 4796433
dibenzofuran-2-yl 2-chloro-5-nitrobenzenesulfonate
CID 7573620
N-[(3-chloro-2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 114487380
2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline
CID 81144865
2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline
CID 103478097
N-[(2,6-dichlorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 63454707
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
CID 43718811
3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126121846
3-chloro-2-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 28969175

Frequently Asked Questions

What is the IUPAC name of [4-[[(6-nitro-2-oxochromen-4-yl)amino]methyl]phenyl] 3-chloro-2-fluorobenzenesulfonate?
The IUPAC name of [4-[[(6-nitro-2-oxochromen-4-yl)amino]methyl]phenyl] 3-chloro-2-fluorobenzenesulfonate (CID 175578477) is [4-[[(6-nitro-2-oxochromen-4-yl)amino]methyl]phenyl] 3-chloro-2-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[(6-nitro-2-oxochromen-4-yl)amino]methyl]phenyl] 3-chloro-2-fluorobenzenesulfonate?
The canonical SMILES for [4-[[(6-nitro-2-oxochromen-4-yl)amino]methyl]phenyl] 3-chloro-2-fluorobenzenesulfonate is O=c1cc(NCc2ccc(OS(=O)(=O)c3cccc(Cl)c3F)cc2)c2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of [4-[[(6-nitro-2-oxochromen-4-yl)amino]methyl]phenyl] 3-chloro-2-fluorobenzenesulfonate?
The InChIKey is PXNUTSMKNCHIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN2O7S/c23-17-2-1-3-20(22(17)24)34(30,31)33-15-7-4-13(5-8-15)12-25-18-11-21(27)32-19-9-6-14(26(28)29)10-16(18)19/h1-11,25H,12H2.
What are the key properties of [4-[[(6-nitro-2-oxochromen-4-yl)amino]methyl]phenyl] 3-chloro-2-fluorobenzenesulfonate?
[4-[[(6-nitro-2-oxochromen-4-yl)amino]methyl]phenyl] 3-chloro-2-fluorobenzenesulfonate has a molecular weight of 504.88 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(6-nitro-2-oxochromen-4-yl)amino]methyl]phenyl] 3-chloro-2-fluorobenzenesulfonate is sourced from PubChem (CID 175578477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).