N-[1-(4-butoxyphenyl)-2,2-difluoro-3-(4-methylphenyl)-3-oxopropyl]-2-methylpropane-2-sulfinamide

C24H31F2NO3S — CID 129064452

IUPACN-[1-(4-butoxyphenyl)-2,2-difluoro-3-(4-methylphenyl)-3-oxopropyl]-2-methylpropane-2-sulfinamide
SMILESCCCCOc1ccc(C(NS(=O)C(C)(C)C)C(F)(F)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H31F2NO3S/c1-6-7-16-30-20-14-12-18(13-15-20)21(27-31(29)23(3,4)5)24(25,26)22(28)19-10-8-17(2)9-11-19/h8-15,21,27H,6-7,16H2,1-5H3
InChIKeyFQCYEIMALGCUCI-UHFFFAOYSA-N
MW451.58 g/mol
LogP5.79
Rot. Bonds10

About N-[1-(4-butoxyphenyl)-2,2-difluoro-3-(4-methylphenyl)-3-oxopropyl]-2-methylpropane-2-sulfinamide

N-[1-(4-butoxyphenyl)-2,2-difluoro-3-(4-methylphenyl)-3-oxopropyl]-2-methylpropane-2-sulfinamide (PubChem CID 129064452) has the molecular formula C24H31F2NO3S and a molecular weight of 451.58 g/mol. Its IUPAC name is N-[1-(4-butoxyphenyl)-2,2-difluoro-3-(4-methylphenyl)-3-oxopropyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-(4-butoxyphenyl)-2,2-difluoro-3-(4-methylphenyl)-3-oxopropyl]-2-methylpropane-2-sulfinamide
PubChem CID129064452
Molecular FormulaC24H31F2NO3S
Molecular Weight451.58 g/mol
Exact Mass451.20
IUPAC NameN-[1-(4-butoxyphenyl)-2,2-difluoro-3-(4-methylphenyl)-3-oxopropyl]-2-methylpropane-2-sulfinamide
SMILESCCCCOc1ccc(C(NS(=O)C(C)(C)C)C(F)(F)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H31F2NO3S/c1-6-7-16-30-20-14-12-18(13-15-20)21(27-31(29)23(3,4)5)24(25,26)22(28)19-10-8-17(2)9-11-19/h8-15,21,27H,6-7,16H2,1-5H3
InChIKeyFQCYEIMALGCUCI-UHFFFAOYSA-N
XLogP5.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.58
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[1-(4-propoxyphenyl)propyl]propane-2-sulfinamide
CID 69247044
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate
CID 102471388
2-methyl-N-[1,1,1,3,3-pentafluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide
CID 86685885
ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate
CID 54086655
tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2,2,2-trifluoroethyl]benzoate
CID 67395689
1-(4-butoxyphenyl)-2-(4-methylphenyl)ethanone
CID 63527517
2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one
CID 59409741
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823
1-(4-butoxyphenyl)-N,2,2-trimethylpropan-1-amine
CID 105146068
ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate
CID 102289128

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-butoxyphenyl)-2,2-difluoro-3-(4-methylphenyl)-3-oxopropyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-(4-butoxyphenyl)-2,2-difluoro-3-(4-methylphenyl)-3-oxopropyl]-2-methylpropane-2-sulfinamide (CID 129064452) is N-[1-(4-butoxyphenyl)-2,2-difluoro-3-(4-methylphenyl)-3-oxopropyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-(4-butoxyphenyl)-2,2-difluoro-3-(4-methylphenyl)-3-oxopropyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-(4-butoxyphenyl)-2,2-difluoro-3-(4-methylphenyl)-3-oxopropyl]-2-methylpropane-2-sulfinamide is CCCCOc1ccc(C(NS(=O)C(C)(C)C)C(F)(F)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[1-(4-butoxyphenyl)-2,2-difluoro-3-(4-methylphenyl)-3-oxopropyl]-2-methylpropane-2-sulfinamide?
The InChIKey is FQCYEIMALGCUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2NO3S/c1-6-7-16-30-20-14-12-18(13-15-20)21(27-31(29)23(3,4)5)24(25,26)22(28)19-10-8-17(2)9-11-19/h8-15,21,27H,6-7,16H2,1-5H3.
What are the key properties of N-[1-(4-butoxyphenyl)-2,2-difluoro-3-(4-methylphenyl)-3-oxopropyl]-2-methylpropane-2-sulfinamide?
N-[1-(4-butoxyphenyl)-2,2-difluoro-3-(4-methylphenyl)-3-oxopropyl]-2-methylpropane-2-sulfinamide has a molecular weight of 451.58 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-butoxyphenyl)-2,2-difluoro-3-(4-methylphenyl)-3-oxopropyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 129064452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).