N-[(4-fluorophenyl)methyl]-2,4,6-trimethyl-N-[(4-oxochromen-3-yl)methyl]benzenesulfonamide

C26H24FNO4S — CID 42783980

IUPACN-[(4-fluorophenyl)methyl]-2,4,6-trimethyl-N-[(4-oxochromen-3-yl)methyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C26H24FNO4S/c1-17-12-18(2)26(19(3)13-17)33(30,31)28(14-20-8-10-22(27)11-9-20)15-21-16-32-24-7-5-4-6-23(24)25(21)29/h4-13,16H,14-15H2,1-3H3
InChIKeyXABFCBOHUUHOCQ-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.25
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-2,4,6-trimethyl-N-[(4-oxochromen-3-yl)methyl]benzenesulfonamide

N-[(4-fluorophenyl)methyl]-2,4,6-trimethyl-N-[(4-oxochromen-3-yl)methyl]benzenesulfonamide (PubChem CID 42783980) has the molecular formula C26H24FNO4S and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2,4,6-trimethyl-N-[(4-oxochromen-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2,4,6-trimethyl-N-[(4-oxochromen-3-yl)methyl]benzenesulfonamide
PubChem CID42783980
Molecular FormulaC26H24FNO4S
Molecular Weight465.55 g/mol
Exact Mass465.14
IUPAC NameN-[(4-fluorophenyl)methyl]-2,4,6-trimethyl-N-[(4-oxochromen-3-yl)methyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C26H24FNO4S/c1-17-12-18(2)26(19(3)13-17)33(30,31)28(14-20-8-10-22(27)11-9-20)15-21-16-32-24-7-5-4-6-23(24)25(21)29/h4-13,16H,14-15H2,1-3H3
InChIKeyXABFCBOHUUHOCQ-UHFFFAOYSA-N
XLogP5.25
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea
CID 42783942
3-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea
CID 42783945
3-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea
CID 42783939
N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]cyclopentanecarboxamide
CID 7271249
N-benzyl-4-fluoro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 4044638
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 28546581
2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 42783969
2-[acetyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 4181749
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide
CID 3443500
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbutanamide
CID 3687211
4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
CID 5116613
2-[(2,5-dichlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 99676636

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2,4,6-trimethyl-N-[(4-oxochromen-3-yl)methyl]benzenesulfonamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2,4,6-trimethyl-N-[(4-oxochromen-3-yl)methyl]benzenesulfonamide (CID 42783980) is N-[(4-fluorophenyl)methyl]-2,4,6-trimethyl-N-[(4-oxochromen-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2,4,6-trimethyl-N-[(4-oxochromen-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2,4,6-trimethyl-N-[(4-oxochromen-3-yl)methyl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)c(C)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2,4,6-trimethyl-N-[(4-oxochromen-3-yl)methyl]benzenesulfonamide?
The InChIKey is XABFCBOHUUHOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO4S/c1-17-12-18(2)26(19(3)13-17)33(30,31)28(14-20-8-10-22(27)11-9-20)15-21-16-32-24-7-5-4-6-23(24)25(21)29/h4-13,16H,14-15H2,1-3H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-2,4,6-trimethyl-N-[(4-oxochromen-3-yl)methyl]benzenesulfonamide?
N-[(4-fluorophenyl)methyl]-2,4,6-trimethyl-N-[(4-oxochromen-3-yl)methyl]benzenesulfonamide has a molecular weight of 465.55 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2,4,6-trimethyl-N-[(4-oxochromen-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 42783980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).