3,5-dichloro-N-[[3-(4-chlorophenyl)-2-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide

C27H21Cl3FNO4S — CID 44595537

IUPAC3,5-dichloro-N-[[3-(4-chlorophenyl)-2-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
SMILESCOc1c(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cccc1-c1ccc(Cl)cc1
InChIInChI=1S/C27H21Cl3FNO4S/c1-36-27-19(3-2-4-23(27)18-7-9-20(28)10-8-18)16-32(15-17-5-11-22(31)12-6-17)37(34,35)25-14-21(29)13-24(30)26(25)33/h2-14,33H,15-16H2,1H3
InChIKeyKYBBQEDQJFYYFB-UHFFFAOYSA-N
MW580.89 g/mol
LogP7.56
Rot. Bonds8

About 3,5-dichloro-N-[[3-(4-chlorophenyl)-2-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide

3,5-dichloro-N-[[3-(4-chlorophenyl)-2-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide (PubChem CID 44595537) has the molecular formula C27H21Cl3FNO4S and a molecular weight of 580.89 g/mol. Its IUPAC name is 3,5-dichloro-N-[[3-(4-chlorophenyl)-2-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[3-(4-chlorophenyl)-2-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
PubChem CID44595537
Molecular FormulaC27H21Cl3FNO4S
Molecular Weight580.89 g/mol
Exact Mass579.02
IUPAC Name3,5-dichloro-N-[[3-(4-chlorophenyl)-2-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
SMILESCOc1c(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cccc1-c1ccc(Cl)cc1
InChIInChI=1S/C27H21Cl3FNO4S/c1-36-27-19(3-2-4-23(27)18-7-9-20(28)10-8-18)16-32(15-17-5-11-22(31)12-6-17)37(34,35)25-14-21(29)13-24(30)26(25)33/h2-14,33H,15-16H2,1H3
InChIKeyKYBBQEDQJFYYFB-UHFFFAOYSA-N
XLogP7.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.89
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chlorophenyl)-2-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The IUPAC name of 3,5-dichloro-N-[[3-(4-chlorophenyl)-2-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide (CID 44595537) is 3,5-dichloro-N-[[3-(4-chlorophenyl)-2-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-N-[[3-(4-chlorophenyl)-2-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The canonical SMILES for 3,5-dichloro-N-[[3-(4-chlorophenyl)-2-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide is COc1c(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cccc1-c1ccc(Cl)cc1.
What is the InChIKey of 3,5-dichloro-N-[[3-(4-chlorophenyl)-2-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The InChIKey is KYBBQEDQJFYYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl3FNO4S/c1-36-27-19(3-2-4-23(27)18-7-9-20(28)10-8-18)16-32(15-17-5-11-22(31)12-6-17)37(34,35)25-14-21(29)13-24(30)26(25)33/h2-14,33H,15-16H2,1H3.
What are the key properties of 3,5-dichloro-N-[[3-(4-chlorophenyl)-2-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
3,5-dichloro-N-[[3-(4-chlorophenyl)-2-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide has a molecular weight of 580.89 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[3-(4-chlorophenyl)-2-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 44595537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).