3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-[3-oxo-3-(3-phenoxyphenyl)propyl]phenyl]methyl]-2-hydroxy-N-[(3-methylsulfonylphenyl)methyl]benzenesulfonamide

C42H34Cl2FNO8S2 — CID 58531355

IUPAC3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-[3-oxo-3-(3-phenoxyphenyl)propyl]phenyl]methyl]-2-hydroxy-N-[(3-methylsulfonylphenyl)methyl]benzenesulfonamide
SMILESCS(=O)(=O)c1cccc(CN(Cc2cc(CCC(=O)c3cccc(Oc4ccccc4)c3)cc(Oc3ccc(F)cc3)c2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1
InChIInChI=1S/C42H34Cl2FNO8S2/c1-55(49,50)38-12-5-7-29(22-38)26-46(56(51,52)41-25-32(43)24-39(44)42(41)48)27-30-19-28(20-37(21-30)54-35-16-14-33(45)15-17-35)13-18-40(47)31-8-6-11-36(23-31)53-34-9-3-2-4-10-34/h2-12,14-17,19-25,48H,13,18,26-27H2,1H3
InChIKeyHFUZQBIAZQNXCX-UHFFFAOYSA-N
MW834.77 g/mol
LogP10.03
Rot. Bonds15

About 3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-[3-oxo-3-(3-phenoxyphenyl)propyl]phenyl]methyl]-2-hydroxy-N-[(3-methylsulfonylphenyl)methyl]benzenesulfonamide

3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-[3-oxo-3-(3-phenoxyphenyl)propyl]phenyl]methyl]-2-hydroxy-N-[(3-methylsulfonylphenyl)methyl]benzenesulfonamide (PubChem CID 58531355) has the molecular formula C42H34Cl2FNO8S2 and a molecular weight of 834.77 g/mol. Its IUPAC name is 3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-[3-oxo-3-(3-phenoxyphenyl)propyl]phenyl]methyl]-2-hydroxy-N-[(3-methylsulfonylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-[3-oxo-3-(3-phenoxyphenyl)propyl]phenyl]methyl]-2-hydroxy-N-[(3-methylsulfonylphenyl)methyl]benzenesulfonamide
PubChem CID58531355
Molecular FormulaC42H34Cl2FNO8S2
Molecular Weight834.77 g/mol
Exact Mass833.11
IUPAC Name3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-[3-oxo-3-(3-phenoxyphenyl)propyl]phenyl]methyl]-2-hydroxy-N-[(3-methylsulfonylphenyl)methyl]benzenesulfonamide
SMILESCS(=O)(=O)c1cccc(CN(Cc2cc(CCC(=O)c3cccc(Oc4ccccc4)c3)cc(Oc3ccc(F)cc3)c2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1
InChIInChI=1S/C42H34Cl2FNO8S2/c1-55(49,50)38-12-5-7-29(22-38)26-46(56(51,52)41-25-32(43)24-39(44)42(41)48)27-30-19-28(20-37(21-30)54-35-16-14-33(45)15-17-35)13-18-40(47)31-8-6-11-36(23-31)53-34-9-3-2-4-10-34/h2-12,14-17,19-25,48H,13,18,26-27H2,1H3
InChIKeyHFUZQBIAZQNXCX-UHFFFAOYSA-N
XLogP10.03
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.77
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-[3-oxo-3-(3-phenoxyphenyl)propyl]phenyl]methyl]-2-hydroxy-N-[(3-methylsulfonylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 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) is 3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-[3-oxo-3-(3-phenoxyphenyl)propyl]phenyl]methyl]-2-hydroxy-N-[(3-methylsulfonylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-[3-oxo-3-(3-phenoxyphenyl)propyl]phenyl]methyl]-2-hydroxy-N-[(3-methylsulfonylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-[3-oxo-3-(3-phenoxyphenyl)propyl]phenyl]methyl]-2-hydroxy-N-[(3-methylsulfonylphenyl)methyl]benzenesulfonamide is CS(=O)(=O)c1cccc(CN(Cc2cc(CCC(=O)c3cccc(Oc4ccccc4)c3)cc(Oc3ccc(F)cc3)c2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1.
What is the InChIKey of 3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-[3-oxo-3-(3-phenoxyphenyl)propyl]phenyl]methyl]-2-hydroxy-N-[(3-methylsulfonylphenyl)methyl]benzenesulfonamide?
The InChIKey is HFUZQBIAZQNXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34Cl2FNO8S2/c1-55(49,50)38-12-5-7-29(22-38)26-46(56(51,52)41-25-32(43)24-39(44)42(41)48)27-30-19-28(20-37(21-30)54-35-16-14-33(45)15-17-35)13-18-40(47)31-8-6-11-36(23-31)53-34-9-3-2-4-10-34/h2-12,14-17,19-25,48H,13,18,26-27H2,1H3.
What are the key properties of 3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-[3-oxo-3-(3-phenoxyphenyl)propyl]phenyl]methyl]-2-hydroxy-N-[(3-methylsulfonylphenyl)methyl]benzenesulfonamide?
3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-[3-oxo-3-(3-phenoxyphenyl)propyl]phenyl]methyl]-2-hydroxy-N-[(3-methylsulfonylphenyl)methyl]benzenesulfonamide has a molecular weight of 834.77 g/mol, XLogP of 10.03, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-[3-oxo-3-(3-phenoxyphenyl)propyl]phenyl]methyl]-2-hydroxy-N-[(3-methylsulfonylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 58531355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).