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

C24H22FNO3S — CID 70694771

IUPACN-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)benzenesulfonamide
SMILESCC1(C)C=Cc2cc(CN(c3ccc(F)cc3)S(=O)(=O)c3ccccc3)ccc2O1
InChIInChI=1S/C24H22FNO3S/c1-24(2)15-14-19-16-18(8-13-23(19)29-24)17-26(21-11-9-20(25)10-12-21)30(27,28)22-6-4-3-5-7-22/h3-16H,17H2,1-2H3
InChIKeyRUTPGRQXBLVOJI-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.41
Rot. Bonds5

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

N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)benzenesulfonamide (PubChem CID 70694771) has the molecular formula C24H22FNO3S and a molecular weight of 423.51 g/mol. Its IUPAC name is N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)benzenesulfonamide
PubChem CID70694771
Molecular FormulaC24H22FNO3S
Molecular Weight423.51 g/mol
Exact Mass423.13
IUPAC NameN-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)benzenesulfonamide
SMILESCC1(C)C=Cc2cc(CN(c3ccc(F)cc3)S(=O)(=O)c3ccccc3)ccc2O1
InChIInChI=1S/C24H22FNO3S/c1-24(2)15-14-19-16-18(8-13-23(19)29-24)17-26(21-11-9-20(25)10-12-21)30(27,28)22-6-4-3-5-7-22/h3-16H,17H2,1-2H3
InChIKeyRUTPGRQXBLVOJI-UHFFFAOYSA-N
XLogP5.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)benzenesulfonamide?
The IUPAC name of N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)benzenesulfonamide (CID 70694771) is N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)benzenesulfonamide?
The canonical SMILES for N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)benzenesulfonamide is CC1(C)C=Cc2cc(CN(c3ccc(F)cc3)S(=O)(=O)c3ccccc3)ccc2O1.
What is the InChIKey of N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)benzenesulfonamide?
The InChIKey is RUTPGRQXBLVOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO3S/c1-24(2)15-14-19-16-18(8-13-23(19)29-24)17-26(21-11-9-20(25)10-12-21)30(27,28)22-6-4-3-5-7-22/h3-16H,17H2,1-2H3.
What are the key properties of N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)benzenesulfonamide?
N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)benzenesulfonamide has a molecular weight of 423.51 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 70694771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).