N-[4-[4-(3,4-difluorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate

C28H25F2NO3S — CID 158613562

IUPACN-[4-[4-(3,4-difluorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate
SMILESO.O=C(CCc1ccc(F)c(F)c1)Cc1ccc(NS(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C28H23F2NO2S.H2O/c29-26-17-13-21(19-27(26)30)12-16-24(32)18-20-10-14-23(15-11-20)31-34(33)28-9-5-4-8-25(28)22-6-2-1-3-7-22;/h1-11,13-15,17,19,31H,12,16,18H2;1H2
InChIKeyNVHDHYHUVKXHMC-UHFFFAOYSA-N
MW493.58 g/mol
LogP5.69
Rot. Bonds9

About N-[4-[4-(3,4-difluorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate

N-[4-[4-(3,4-difluorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate (PubChem CID 158613562) has the molecular formula C28H25F2NO3S and a molecular weight of 493.58 g/mol. Its IUPAC name is N-[4-[4-(3,4-difluorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate.

Molecular Properties

Compound NameN-[4-[4-(3,4-difluorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate
PubChem CID158613562
Molecular FormulaC28H25F2NO3S
Molecular Weight493.58 g/mol
Exact Mass493.15
IUPAC NameN-[4-[4-(3,4-difluorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate
SMILESO.O=C(CCc1ccc(F)c(F)c1)Cc1ccc(NS(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C28H23F2NO2S.H2O/c29-26-17-13-21(19-27(26)30)12-16-24(32)18-20-10-14-23(15-11-20)31-34(33)28-9-5-4-8-25(28)22-6-2-1-3-7-22;/h1-11,13-15,17,19,31H,12,16,18H2;1H2
InChIKeyNVHDHYHUVKXHMC-UHFFFAOYSA-N
XLogP5.69
TPSA77.67 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[4-(2-chlorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate
CID 158481589
N-[4-[4-(1H-indol-6-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate
CID 159525200
N-[4-[4-(5-methylfuran-2-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide
CID 162022172
3-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfinamoylphenyl]benzamide;hydrate
CID 158306733
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfinylamino]phenyl]urea;hydrate
CID 162310749
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-(trifluoromethoxy)benzenesulfinamide;hydrate
CID 158722777
1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 160725556
3-bromo-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfinamide;hydrate
CID 160710505
6-bromo-1-(3,4-difluorophenyl)hexan-3-one
CID 106798827
N-[(3,4-difluorophenyl)methyl]-2-phenylacetamide
CID 110781029
N-[(3,4-difluorophenyl)methyl]-3-phenylpropanamide
CID 110781032
methyl 5-(3,4-difluorophenyl)-4-oxopentanoate
CID 63899481

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,4-difluorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate?
The IUPAC name of N-[4-[4-(3,4-difluorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate (CID 158613562) is N-[4-[4-(3,4-difluorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate.
What is the SMILES notation for N-[4-[4-(3,4-difluorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate?
The canonical SMILES for N-[4-[4-(3,4-difluorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate is O.O=C(CCc1ccc(F)c(F)c1)Cc1ccc(NS(=O)c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of N-[4-[4-(3,4-difluorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate?
The InChIKey is NVHDHYHUVKXHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2NO2S.H2O/c29-26-17-13-21(19-27(26)30)12-16-24(32)18-20-10-14-23(15-11-20)31-34(33)28-9-5-4-8-25(28)22-6-2-1-3-7-22;/h1-11,13-15,17,19,31H,12,16,18H2;1H2.
What are the key properties of N-[4-[4-(3,4-difluorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate?
N-[4-[4-(3,4-difluorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate has a molecular weight of 493.58 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,4-difluorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate is sourced from PubChem (CID 158613562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).