3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-N-[[3-[3-(4-methylphenyl)-3-oxopropyl]phenyl]methyl]benzenesulfonamide

C30H26Cl2FNO4S — CID 58531668

IUPAC3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-N-[[3-[3-(4-methylphenyl)-3-oxopropyl]phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(C(=O)CCc2cccc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3cc(Cl)cc(Cl)c3O)c2)cc1
InChIInChI=1S/C30H26Cl2FNO4S/c1-20-5-10-24(11-6-20)28(35)14-9-21-3-2-4-23(15-21)19-34(18-22-7-12-26(33)13-8-22)39(37,38)29-17-25(31)16-27(32)30(29)36/h2-8,10-13,15-17,36H,9,14,18-19H2,1H3
InChIKeyDKTJTQJDRFRZTL-UHFFFAOYSA-N
MW586.51 g/mol
LogP7.35
Rot. Bonds10

About 3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-N-[[3-[3-(4-methylphenyl)-3-oxopropyl]phenyl]methyl]benzenesulfonamide

3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-N-[[3-[3-(4-methylphenyl)-3-oxopropyl]phenyl]methyl]benzenesulfonamide (PubChem CID 58531668) has the molecular formula C30H26Cl2FNO4S and a molecular weight of 586.51 g/mol. Its IUPAC name is 3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-N-[[3-[3-(4-methylphenyl)-3-oxopropyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-N-[[3-[3-(4-methylphenyl)-3-oxopropyl]phenyl]methyl]benzenesulfonamide
PubChem CID58531668
Molecular FormulaC30H26Cl2FNO4S
Molecular Weight586.51 g/mol
Exact Mass585.09
IUPAC Name3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-N-[[3-[3-(4-methylphenyl)-3-oxopropyl]phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(C(=O)CCc2cccc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3cc(Cl)cc(Cl)c3O)c2)cc1
InChIInChI=1S/C30H26Cl2FNO4S/c1-20-5-10-24(11-6-20)28(35)14-9-21-3-2-4-23(15-21)19-34(18-22-7-12-26(33)13-8-22)39(37,38)29-17-25(31)16-27(32)30(29)36/h2-8,10-13,15-17,36H,9,14,18-19H2,1H3
InChIKeyDKTJTQJDRFRZTL-UHFFFAOYSA-N
XLogP7.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.51
LogP ≤ 57.35
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-[(4-fluorophenyl)methyl]-2-hydroxy-N-[[3-[3-(4-methylphenyl)-3-oxopropyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of 3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-N-[[3-[3-(4-methylphenyl)-3-oxopropyl]phenyl]methyl]benzenesulfonamide (CID 58531668) is 3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-N-[[3-[3-(4-methylphenyl)-3-oxopropyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-N-[[3-[3-(4-methylphenyl)-3-oxopropyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-N-[[3-[3-(4-methylphenyl)-3-oxopropyl]phenyl]methyl]benzenesulfonamide is Cc1ccc(C(=O)CCc2cccc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3cc(Cl)cc(Cl)c3O)c2)cc1.
What is the InChIKey of 3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-N-[[3-[3-(4-methylphenyl)-3-oxopropyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is DKTJTQJDRFRZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2FNO4S/c1-20-5-10-24(11-6-20)28(35)14-9-21-3-2-4-23(15-21)19-34(18-22-7-12-26(33)13-8-22)39(37,38)29-17-25(31)16-27(32)30(29)36/h2-8,10-13,15-17,36H,9,14,18-19H2,1H3.
What are the key properties of 3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-N-[[3-[3-(4-methylphenyl)-3-oxopropyl]phenyl]methyl]benzenesulfonamide?
3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-N-[[3-[3-(4-methylphenyl)-3-oxopropyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 586.51 g/mol, XLogP of 7.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-N-[[3-[3-(4-methylphenyl)-3-oxopropyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 58531668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).