N,N-diethyl-4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzenesulfonamide

C20H20N2O7S — CID 42992388

IUPACN,N-diethyl-4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Oc2ccc3c(C)cc(=O)oc3c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20N2O7S/c1-4-21(5-2)30(26,27)15-7-9-18(17(12-15)22(24)25)28-14-6-8-16-13(3)10-20(23)29-19(16)11-14/h6-12H,4-5H2,1-3H3
InChIKeyNKPUMPPSYFJACX-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.83
Rot. Bonds7

About N,N-diethyl-4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzenesulfonamide

N,N-diethyl-4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzenesulfonamide (PubChem CID 42992388) has the molecular formula C20H20N2O7S and a molecular weight of 432.45 g/mol. Its IUPAC name is N,N-diethyl-4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzenesulfonamide
PubChem CID42992388
Molecular FormulaC20H20N2O7S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC NameN,N-diethyl-4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Oc2ccc3c(C)cc(=O)oc3c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20N2O7S/c1-4-21(5-2)30(26,27)15-7-9-18(17(12-15)22(24)25)28-14-6-8-16-13(3)10-20(23)29-19(16)11-14/h6-12H,4-5H2,1-3H3
InChIKeyNKPUMPPSYFJACX-UHFFFAOYSA-N
XLogP3.83
TPSA119.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.83
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'}

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Related Compounds

CID 10339427
CID 10339427
CID 2946893
CID 2946893
CID 4824386
CID 4824386
CID 7938148
CID 7938148
CID 137634253
CID 137634253
CID 137642208
CID 137642208
CID 137642382
CID 137642382
CID 137649365
CID 137649365
CID 137658071
CID 137658071
CID 31694106
CID 31694106
CID 3951321
CID 3951321
CID 4814211
CID 4814211

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzenesulfonamide (CID 42992388) is N,N-diethyl-4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Oc2ccc3c(C)cc(=O)oc3c2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzenesulfonamide?
The InChIKey is NKPUMPPSYFJACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7S/c1-4-21(5-2)30(26,27)15-7-9-18(17(12-15)22(24)25)28-14-6-8-16-13(3)10-20(23)29-19(16)11-14/h6-12H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzenesulfonamide?
N,N-diethyl-4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzenesulfonamide has a molecular weight of 432.45 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 42992388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).