N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide

C22H14F3N3O6S — CID 171475593

IUPACN-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=c1cc(Nc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)c2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C22H14F3N3O6S/c23-22(24,25)13-1-8-17(9-2-13)35(32,33)27-15-5-3-14(4-6-15)26-19-12-21(29)34-20-10-7-16(28(30)31)11-18(19)20/h1-12,26-27H
InChIKeyMQVNXIOGADTZPN-UHFFFAOYSA-N
MW505.43 g/mol
LogP5.26
Rot. Bonds6

About N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide

N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 171475593) has the molecular formula C22H14F3N3O6S and a molecular weight of 505.43 g/mol. Its IUPAC name is N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID171475593
Molecular FormulaC22H14F3N3O6S
Molecular Weight505.43 g/mol
Exact Mass505.06
IUPAC NameN-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=c1cc(Nc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)c2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C22H14F3N3O6S/c23-22(24,25)13-1-8-17(9-2-13)35(32,33)27-15-5-3-14(4-6-15)26-19-12-21(29)34-20-10-7-16(28(30)31)11-18(19)20/h1-12,26-27H
InChIKeyMQVNXIOGADTZPN-UHFFFAOYSA-N
XLogP5.26
TPSA131.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.43
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-chloro-N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]benzenesulfonamide
CID 171475618
5-nitro-N-[4-(trifluoromethyl)phenyl]-1H-indole-3-sulfonamide
CID 46273380
N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]naphthalene-2-carboxamide
CID 171475643
N-[4-(hydroxymethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
CID 11340781
4-bromo-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2212078
N-[4-amino-3-(trifluoromethyl)phenyl]-4-nitrobenzenesulfonamide
CID 162644046
3-nitro-N-[4-(trifluoromethyl)phenyl]aniline
CID 142848101
5-nitro-2-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]aniline
CID 168986296
N'-amino-N-imino-5-nitro-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 162379009
3-[(2-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57131963
4-[(4-chlorophenyl)methylamino]-6-nitrochromen-2-one
CID 171475635
N-(4-chlorophenyl)-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide
CID 4289147

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 171475593) is N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide is O=c1cc(Nc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)c2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MQVNXIOGADTZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O6S/c23-22(24,25)13-1-8-17(9-2-13)35(32,33)27-15-5-3-14(4-6-15)26-19-12-21(29)34-20-10-7-16(28(30)31)11-18(19)20/h1-12,26-27H.
What are the key properties of N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 505.43 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 171475593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).