N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide

C24H21FN2O5S — CID 70694770

IUPACN-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide
SMILESCC1(C)C=Cc2cc(CN(c3ccc(F)cc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc2O1
InChIInChI=1S/C24H21FN2O5S/c1-24(2)14-13-18-15-17(3-12-23(18)32-24)16-26(20-6-4-19(25)5-7-20)33(30,31)22-10-8-21(9-11-22)27(28)29/h3-15H,16H2,1-2H3
InChIKeyFKGUPMRAKVXQCK-UHFFFAOYSA-N
MW468.51 g/mol
LogP5.31
Rot. Bonds6

About N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide

N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide (PubChem CID 70694770) has the molecular formula C24H21FN2O5S and a molecular weight of 468.51 g/mol. Its IUPAC name is N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide
PubChem CID70694770
Molecular FormulaC24H21FN2O5S
Molecular Weight468.51 g/mol
Exact Mass468.12
IUPAC NameN-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide
SMILESCC1(C)C=Cc2cc(CN(c3ccc(F)cc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc2O1
InChIInChI=1S/C24H21FN2O5S/c1-24(2)14-13-18-15-17(3-12-23(18)32-24)16-26(20-6-4-19(25)5-7-20)33(30,31)22-10-8-21(9-11-22)27(28)29/h3-15H,16H2,1-2H3
InChIKeyFKGUPMRAKVXQCK-UHFFFAOYSA-N
XLogP5.31
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide (CID 70694770) is N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide is CC1(C)C=Cc2cc(CN(c3ccc(F)cc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc2O1.
What is the InChIKey of N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide?
The InChIKey is FKGUPMRAKVXQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O5S/c1-24(2)14-13-18-15-17(3-12-23(18)32-24)16-26(20-6-4-19(25)5-7-20)33(30,31)22-10-8-21(9-11-22)27(28)29/h3-15H,16H2,1-2H3.
What are the key properties of N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide?
N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide has a molecular weight of 468.51 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 70694770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).