3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide

C27H21Cl2F2NO5S — CID 58531487

IUPAC3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
SMILESO=S(=O)(c1cc(Cl)cc(Cl)c1O)N(Cc1ccc(F)cc1)Cc1cc(CO)cc(Oc2ccc(F)cc2)c1
InChIInChI=1S/C27H21Cl2F2NO5S/c28-20-12-25(29)27(34)26(13-20)38(35,36)32(14-17-1-3-21(30)4-2-17)15-18-9-19(16-33)11-24(10-18)37-23-7-5-22(31)6-8-23/h1-13,33-34H,14-16H2
InChIKeyVGXYSCIZCGFUNQ-UHFFFAOYSA-N
MW580.44 g/mol
LogP6.65
Rot. Bonds9

About 3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide

3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide (PubChem CID 58531487) has the molecular formula C27H21Cl2F2NO5S and a molecular weight of 580.44 g/mol. Its IUPAC name is 3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
PubChem CID58531487
Molecular FormulaC27H21Cl2F2NO5S
Molecular Weight580.44 g/mol
Exact Mass579.05
IUPAC Name3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
SMILESO=S(=O)(c1cc(Cl)cc(Cl)c1O)N(Cc1ccc(F)cc1)Cc1cc(CO)cc(Oc2ccc(F)cc2)c1
InChIInChI=1S/C27H21Cl2F2NO5S/c28-20-12-25(29)27(34)26(13-20)38(35,36)32(14-17-1-3-21(30)4-2-17)15-18-9-19(16-33)11-24(10-18)37-23-7-5-22(31)6-8-23/h1-13,33-34H,14-16H2
InChIKeyVGXYSCIZCGFUNQ-UHFFFAOYSA-N
XLogP6.65
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.44
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[[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
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-[3-oxo-3-(3-phenoxyphenyl)propyl]phenyl]methyl]-2-hydroxy-N-[(3-methylsulfonylphenyl)methyl]benzenesulfonamide
CID 58531355
[4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl-(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)azanium
CID 143911555
N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(3-methylsulfonylphenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-fluoro-3-methoxybenzamide
CID 66616546
3,5-dichloro-N-[[6-[[(3,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-2-pyridinyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 44595107
4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(3,5-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methoxybenzamide
CID 58531419
5-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-(2-phenylacetyl)-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]benzenesulfonamide
CID 58531523
N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-4-methylbenzamide
CID 66616547
4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide
CID 58531640

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The IUPAC name of 3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide (CID 58531487) is 3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The canonical SMILES for 3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide is O=S(=O)(c1cc(Cl)cc(Cl)c1O)N(Cc1ccc(F)cc1)Cc1cc(CO)cc(Oc2ccc(F)cc2)c1.
What is the InChIKey of 3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The InChIKey is VGXYSCIZCGFUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2F2NO5S/c28-20-12-25(29)27(34)26(13-20)38(35,36)32(14-17-1-3-21(30)4-2-17)15-18-9-19(16-33)11-24(10-18)37-23-7-5-22(31)6-8-23/h1-13,33-34H,14-16H2.
What are the key properties of 3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide has a molecular weight of 580.44 g/mol, XLogP of 6.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 58531487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).