5-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-(2-phenylacetyl)-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]benzenesulfonamide

C35H26ClF4NO5S — CID 58531523

IUPAC5-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-(2-phenylacetyl)-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]benzenesulfonamide
SMILESO=C(Cc1ccccc1)c1cc(Cl)cc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c1O
InChIInChI=1S/C35H26ClF4NO5S/c36-27-19-31(32(42)18-23-4-2-1-3-5-23)34(43)33(20-27)47(44,45)41(21-24-6-12-28(37)13-7-24)22-25-8-14-29(15-9-25)46-30-16-10-26(11-17-30)35(38,39)40/h1-17,19-20,43H,18,21-22H2
InChIKeyYPZYCKNPHLZOHU-UHFFFAOYSA-N
MW684.11 g/mol
LogP8.81
Rot. Bonds11

About 5-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-(2-phenylacetyl)-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]benzenesulfonamide

5-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-(2-phenylacetyl)-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]benzenesulfonamide (PubChem CID 58531523) has the molecular formula C35H26ClF4NO5S and a molecular weight of 684.11 g/mol. Its IUPAC name is 5-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-(2-phenylacetyl)-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-(2-phenylacetyl)-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]benzenesulfonamide
PubChem CID58531523
Molecular FormulaC35H26ClF4NO5S
Molecular Weight684.11 g/mol
Exact Mass683.12
IUPAC Name5-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-(2-phenylacetyl)-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]benzenesulfonamide
SMILESO=C(Cc1ccccc1)c1cc(Cl)cc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c1O
InChIInChI=1S/C35H26ClF4NO5S/c36-27-19-31(32(42)18-23-4-2-1-3-5-23)34(43)33(20-27)47(44,45)41(21-24-6-12-28(37)13-7-24)22-25-8-14-29(15-9-25)46-30-16-10-26(11-17-30)35(38,39)40/h1-17,19-20,43H,18,21-22H2
InChIKeyYPZYCKNPHLZOHU-UHFFFAOYSA-N
XLogP8.81
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.11
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-3-[(4-fluorophenyl)methyl-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]sulfamoyl]-2-hydroxybenzoic acid
CID 58531333
3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 58531487
5-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-(4-hydroxybutanoyl)benzenesulfonamide
CID 58531701
3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-hydroxybenzenesulfonamide
CID 86659762
3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-[3-oxo-3-(3-phenoxyphenyl)propyl]phenyl]methyl]-2-hydroxy-N-[(3-methylsulfonylphenyl)methyl]benzenesulfonamide
CID 58531355
3,5-dichloro-N-[[4-[[(3,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 58531345
N-[[4-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 58531430
1-[2-chloro-4-(trifluoromethyl)phenyl]-2-phenylethanone
CID 146009822
5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxy-N-(1H-pyrazol-4-yl)benzamide
CID 66616542
N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-4-methylbenzamide
CID 66616547
N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(3-methylsulfonylphenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-fluoro-3-methoxybenzamide
CID 66616546
N-[[3-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide;tert-butyl N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]carbamate
CID 158283966

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-(2-phenylacetyl)-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]benzenesulfonamide?
The IUPAC name of 5-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-(2-phenylacetyl)-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]benzenesulfonamide (CID 58531523) is 5-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-(2-phenylacetyl)-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-(2-phenylacetyl)-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 5-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-(2-phenylacetyl)-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]benzenesulfonamide is O=C(Cc1ccccc1)c1cc(Cl)cc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c1O.
What is the InChIKey of 5-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-(2-phenylacetyl)-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]benzenesulfonamide?
The InChIKey is YPZYCKNPHLZOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26ClF4NO5S/c36-27-19-31(32(42)18-23-4-2-1-3-5-23)34(43)33(20-27)47(44,45)41(21-24-6-12-28(37)13-7-24)22-25-8-14-29(15-9-25)46-30-16-10-26(11-17-30)35(38,39)40/h1-17,19-20,43H,18,21-22H2.
What are the key properties of 5-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-(2-phenylacetyl)-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]benzenesulfonamide?
5-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-(2-phenylacetyl)-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]benzenesulfonamide has a molecular weight of 684.11 g/mol, XLogP of 8.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-(2-phenylacetyl)-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 58531523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).