N-[4-[4-(2-chlorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate

C28H26ClNO3S — CID 158481589

IUPACN-[4-[4-(2-chlorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate
SMILESO.O=C(CCc1ccccc1Cl)Cc1ccc(NS(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C28H24ClNO2S.H2O/c29-27-12-6-4-10-23(27)16-19-25(31)20-21-14-17-24(18-15-21)30-33(32)28-13-7-5-11-26(28)22-8-2-1-3-9-22;/h1-15,17-18,30H,16,19-20H2;1H2
InChIKeyJYGNUOBPXONBTL-UHFFFAOYSA-N
MW492.04 g/mol
LogP6.06
Rot. Bonds9

About N-[4-[4-(2-chlorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate

N-[4-[4-(2-chlorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate (PubChem CID 158481589) has the molecular formula C28H26ClNO3S and a molecular weight of 492.04 g/mol. Its IUPAC name is N-[4-[4-(2-chlorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate.

Molecular Properties

Compound NameN-[4-[4-(2-chlorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate
PubChem CID158481589
Molecular FormulaC28H26ClNO3S
Molecular Weight492.04 g/mol
Exact Mass491.13
IUPAC NameN-[4-[4-(2-chlorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate
SMILESO.O=C(CCc1ccccc1Cl)Cc1ccc(NS(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C28H24ClNO2S.H2O/c29-27-12-6-4-10-23(27)16-19-25(31)20-21-14-17-24(18-15-21)30-33(32)28-13-7-5-11-26(28)22-8-2-1-3-9-22;/h1-15,17-18,30H,16,19-20H2;1H2
InChIKeyJYGNUOBPXONBTL-UHFFFAOYSA-N
XLogP6.06
TPSA77.67 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.04
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[4-(3,4-difluorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate
CID 158613562
N-[4-[4-(5-methylfuran-2-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide
CID 162022172
N-[4-[4-(1H-indol-6-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate
CID 159525200
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfinylamino]phenyl]urea;hydrate
CID 162310749
1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 160725556
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-(trifluoromethoxy)benzenesulfinamide;hydrate
CID 158722777
(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-hydroxypropanoic acid
CID 80750195
2-[4-(2-chlorophenyl)phenyl]-N-hydroxyacetamide
CID 53315904
2-(2-chlorophenyl)-N-(2-phenylphenyl)acetamide
CID 26727185
1-phenyl-3-(2-phenylphenyl)propan-1-one
CID 159880463
5-(2-chlorophenyl)-4-oxopentanoic acid
CID 66338254
3-(2-chlorophenyl)-1-(4-chlorophenyl)propan-1-one
CID 86152302

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-chlorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate?
The IUPAC name of N-[4-[4-(2-chlorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate (CID 158481589) is N-[4-[4-(2-chlorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate.
What is the SMILES notation for N-[4-[4-(2-chlorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate?
The canonical SMILES for N-[4-[4-(2-chlorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate is O.O=C(CCc1ccccc1Cl)Cc1ccc(NS(=O)c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of N-[4-[4-(2-chlorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate?
The InChIKey is JYGNUOBPXONBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO2S.H2O/c29-27-12-6-4-10-23(27)16-19-25(31)20-21-14-17-24(18-15-21)30-33(32)28-13-7-5-11-26(28)22-8-2-1-3-9-22;/h1-15,17-18,30H,16,19-20H2;1H2.
What are the key properties of N-[4-[4-(2-chlorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate?
N-[4-[4-(2-chlorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate has a molecular weight of 492.04 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-chlorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate is sourced from PubChem (CID 158481589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).