N-[[3-[[[4-(3,5-dichloro-2-hydroxyphenyl)-2,3-dioxobutyl]-[[4-(4-fluorophenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide

C38H33Cl2FN2O6S — CID 67518462

IUPACN-[[3-[[[4-(3,5-dichloro-2-hydroxyphenyl)-2,3-dioxobutyl]-[[4-(4-fluorophenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cccc(CN(CC(=O)C(=O)Cc3cc(Cl)cc(Cl)c3O)Cc3ccc(Oc4ccc(F)cc4)cc3)c2)cc1
InChIInChI=1S/C38H33Cl2FN2O6S/c1-25-5-15-34(16-6-25)50(47,48)42-21-27-3-2-4-28(17-27)23-43(24-37(45)36(44)19-29-18-30(39)20-35(40)38(29)46)22-26-7-11-32(12-8-26)49-33-13-9-31(41)10-14-33/h2-18,20,42,46H,19,21-24H2,1H3
InChIKeyJEXJISNYUIAFAX-UHFFFAOYSA-N
MW735.66 g/mol
LogP7.80
Rot. Bonds15

About N-[[3-[[[4-(3,5-dichloro-2-hydroxyphenyl)-2,3-dioxobutyl]-[[4-(4-fluorophenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide

N-[[3-[[[4-(3,5-dichloro-2-hydroxyphenyl)-2,3-dioxobutyl]-[[4-(4-fluorophenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide (PubChem CID 67518462) has the molecular formula C38H33Cl2FN2O6S and a molecular weight of 735.66 g/mol. Its IUPAC name is N-[[3-[[[4-(3,5-dichloro-2-hydroxyphenyl)-2,3-dioxobutyl]-[[4-(4-fluorophenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-[[[4-(3,5-dichloro-2-hydroxyphenyl)-2,3-dioxobutyl]-[[4-(4-fluorophenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide
PubChem CID67518462
Molecular FormulaC38H33Cl2FN2O6S
Molecular Weight735.66 g/mol
Exact Mass734.14
IUPAC NameN-[[3-[[[4-(3,5-dichloro-2-hydroxyphenyl)-2,3-dioxobutyl]-[[4-(4-fluorophenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cccc(CN(CC(=O)C(=O)Cc3cc(Cl)cc(Cl)c3O)Cc3ccc(Oc4ccc(F)cc4)cc3)c2)cc1
InChIInChI=1S/C38H33Cl2FN2O6S/c1-25-5-15-34(16-6-25)50(47,48)42-21-27-3-2-4-28(17-27)23-43(24-37(45)36(44)19-29-18-30(39)20-35(40)38(29)46)22-26-7-11-32(12-8-26)49-33-13-9-31(41)10-14-33/h2-18,20,42,46H,19,21-24H2,1H3
InChIKeyJEXJISNYUIAFAX-UHFFFAOYSA-N
XLogP7.80
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.66
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[[3-[[[4-(3,5-dichloro-2-hydroxyphenyl)-2,3-dioxobutyl]-[[4-(4-fluorophenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-4-methylbenzamide
CID 66616547
N-[[3-(bromomethyl)phenyl]methyl]-4-fluorobenzenesulfonamide
CID 114297971
N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 65032501
3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]methyl]-N,N-dimethylbenzamide
CID 166255880
N-[(2-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 3835603
[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate
CID 177425846
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-phenoxyphenyl)acetamide
CID 126068032
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
2,5-difluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 47155184
N-[2-[2-[2-(4-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 71696139

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[[4-(3,5-dichloro-2-hydroxyphenyl)-2,3-dioxobutyl]-[[4-(4-fluorophenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[3-[[[4-(3,5-dichloro-2-hydroxyphenyl)-2,3-dioxobutyl]-[[4-(4-fluorophenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide (CID 67518462) is N-[[3-[[[4-(3,5-dichloro-2-hydroxyphenyl)-2,3-dioxobutyl]-[[4-(4-fluorophenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[3-[[[4-(3,5-dichloro-2-hydroxyphenyl)-2,3-dioxobutyl]-[[4-(4-fluorophenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[3-[[[4-(3,5-dichloro-2-hydroxyphenyl)-2,3-dioxobutyl]-[[4-(4-fluorophenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2cccc(CN(CC(=O)C(=O)Cc3cc(Cl)cc(Cl)c3O)Cc3ccc(Oc4ccc(F)cc4)cc3)c2)cc1.
What is the InChIKey of N-[[3-[[[4-(3,5-dichloro-2-hydroxyphenyl)-2,3-dioxobutyl]-[[4-(4-fluorophenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is JEXJISNYUIAFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33Cl2FN2O6S/c1-25-5-15-34(16-6-25)50(47,48)42-21-27-3-2-4-28(17-27)23-43(24-37(45)36(44)19-29-18-30(39)20-35(40)38(29)46)22-26-7-11-32(12-8-26)49-33-13-9-31(41)10-14-33/h2-18,20,42,46H,19,21-24H2,1H3.
What are the key properties of N-[[3-[[[4-(3,5-dichloro-2-hydroxyphenyl)-2,3-dioxobutyl]-[[4-(4-fluorophenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide?
N-[[3-[[[4-(3,5-dichloro-2-hydroxyphenyl)-2,3-dioxobutyl]-[[4-(4-fluorophenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 735.66 g/mol, XLogP of 7.80, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[[4-(3,5-dichloro-2-hydroxyphenyl)-2,3-dioxobutyl]-[[4-(4-fluorophenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 67518462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).