N,N-diethyl-3-nitro-4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzenesulfonamide

C24H22N2O7S — CID 4589441

IUPACN,N-diethyl-3-nitro-4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCc2cc(=O)oc3ccc4ccccc4c23)c([N+](=O)[O-])c1
InChIInChI=1S/C24H22N2O7S/c1-3-25(4-2)34(30,31)18-10-12-21(20(14-18)26(28)29)32-15-17-13-23(27)33-22-11-9-16-7-5-6-8-19(16)24(17)22/h5-14H,3-4,15H2,1-2H3
InChIKeyAJPXTYASPCOJGP-UHFFFAOYSA-N
MW482.51 g/mol
LogP4.46
Rot. Bonds8

About N,N-diethyl-3-nitro-4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzenesulfonamide

N,N-diethyl-3-nitro-4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzenesulfonamide (PubChem CID 4589441) has the molecular formula C24H22N2O7S and a molecular weight of 482.51 g/mol. Its IUPAC name is N,N-diethyl-3-nitro-4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-nitro-4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzenesulfonamide
PubChem CID4589441
Molecular FormulaC24H22N2O7S
Molecular Weight482.51 g/mol
Exact Mass482.11
IUPAC NameN,N-diethyl-3-nitro-4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCc2cc(=O)oc3ccc4ccccc4c23)c([N+](=O)[O-])c1
InChIInChI=1S/C24H22N2O7S/c1-3-25(4-2)34(30,31)18-10-12-21(20(14-18)26(28)29)32-15-17-13-23(27)33-22-11-9-16-7-5-6-8-19(16)24(17)22/h5-14H,3-4,15H2,1-2H3
InChIKeyAJPXTYASPCOJGP-UHFFFAOYSA-N
XLogP4.46
TPSA119.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.46
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxy-2-nitrophenoxy)methyl]benzo[f]chromen-3-one
CID 7473403
4-(1,3-benzoxazol-2-ylmethoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 8522778
1-[(2-methoxyphenoxy)methyl]benzo[f]chromen-3-one
CID 7834384
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
CID 7127670
N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide
CID 7642713
1-[(2-bromo-4-methylphenoxy)methyl]benzo[f]chromen-3-one
CID 7995735
(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630197
N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 7680375
2-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzaldehyde
CID 7762774
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
CID 3843135
N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide
CID 7569788
(3-oxobenzo[f]chromen-1-yl)methyl 2-chloro-5-nitrobenzoate
CID 2631148

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-nitro-4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-nitro-4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzenesulfonamide (CID 4589441) is N,N-diethyl-3-nitro-4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-nitro-4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-nitro-4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(OCc2cc(=O)oc3ccc4ccccc4c23)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-3-nitro-4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzenesulfonamide?
The InChIKey is AJPXTYASPCOJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O7S/c1-3-25(4-2)34(30,31)18-10-12-21(20(14-18)26(28)29)32-15-17-13-23(27)33-22-11-9-16-7-5-6-8-19(16)24(17)22/h5-14H,3-4,15H2,1-2H3.
What are the key properties of N,N-diethyl-3-nitro-4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzenesulfonamide?
N,N-diethyl-3-nitro-4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzenesulfonamide has a molecular weight of 482.51 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-nitro-4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzenesulfonamide is sourced from PubChem (CID 4589441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).