4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide

C30H28Cl2FN3O4S — CID 58531640

IUPAC4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide
SMILESCN(C)c1ccc(CNC(=O)c2ccc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3cc(Cl)cc(Cl)c3O)cc2)cc1
InChIInChI=1S/C30H28Cl2FN3O4S/c1-35(2)26-13-7-20(8-14-26)17-34-30(38)23-9-3-21(4-10-23)18-36(19-22-5-11-25(33)12-6-22)41(39,40)28-16-24(31)15-27(32)29(28)37/h3-16,37H,17-19H2,1-2H3,(H,34,38)
InChIKeyLYPWDZVSBIMIRW-UHFFFAOYSA-N
MW616.54 g/mol
LogP6.23
Rot. Bonds10

About 4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide

4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide (PubChem CID 58531640) has the molecular formula C30H28Cl2FN3O4S and a molecular weight of 616.54 g/mol. Its IUPAC name is 4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide
PubChem CID58531640
Molecular FormulaC30H28Cl2FN3O4S
Molecular Weight616.54 g/mol
Exact Mass615.12
IUPAC Name4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide
SMILESCN(C)c1ccc(CNC(=O)c2ccc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3cc(Cl)cc(Cl)c3O)cc2)cc1
InChIInChI=1S/C30H28Cl2FN3O4S/c1-35(2)26-13-7-20(8-14-26)17-34-30(38)23-9-3-21(4-10-23)18-36(19-22-5-11-25(33)12-6-22)41(39,40)28-16-24(31)15-27(32)29(28)37/h3-16,37H,17-19H2,1-2H3,(H,34,38)
InChIKeyLYPWDZVSBIMIRW-UHFFFAOYSA-N
XLogP6.23
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.54
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-4-methylbenzamide
CID 66616547
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
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
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
3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 58531487
N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-(2-methylpropyl)naphthalene-2-carboxamide
CID 58531645
[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylcarbamic acid
CID 66616761
[4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl-(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)azanium
CID 143911555
N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 2597668
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(dimethylamino)benzamide
CID 24550915

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide?
The IUPAC name of 4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide (CID 58531640) is 4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide?
The canonical SMILES for 4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide is CN(C)c1ccc(CNC(=O)c2ccc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3cc(Cl)cc(Cl)c3O)cc2)cc1.
What is the InChIKey of 4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide?
The InChIKey is LYPWDZVSBIMIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2FN3O4S/c1-35(2)26-13-7-20(8-14-26)17-34-30(38)23-9-3-21(4-10-23)18-36(19-22-5-11-25(33)12-6-22)41(39,40)28-16-24(31)15-27(32)29(28)37/h3-16,37H,17-19H2,1-2H3,(H,34,38).
What are the key properties of 4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide?
4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide has a molecular weight of 616.54 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide is sourced from PubChem (CID 58531640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).