5-chloro-2-methoxy-N-[2-[4-methoxy-3-[methyl(methylcarbamothioyl)sulfamoyl]phenyl]ethyl]benzamide

C20H24ClN3O5S2 — CID 20721296

IUPAC5-chloro-2-methoxy-N-[2-[4-methoxy-3-[methyl(methylcarbamothioyl)sulfamoyl]phenyl]ethyl]benzamide
SMILESCNC(=S)N(C)S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OC
InChIInChI=1S/C20H24ClN3O5S2/c1-22-20(30)24(2)31(26,27)18-11-13(5-7-17(18)29-4)9-10-23-19(25)15-12-14(21)6-8-16(15)28-3/h5-8,11-12H,9-10H2,1-4H3,(H,22,30)(H,23,25)
InChIKeyWXOJFGQYLHCFJO-UHFFFAOYSA-N
MW486.02 g/mol
LogP2.45
Rot. Bonds8

About 5-chloro-2-methoxy-N-[2-[4-methoxy-3-[methyl(methylcarbamothioyl)sulfamoyl]phenyl]ethyl]benzamide

5-chloro-2-methoxy-N-[2-[4-methoxy-3-[methyl(methylcarbamothioyl)sulfamoyl]phenyl]ethyl]benzamide (PubChem CID 20721296) has the molecular formula C20H24ClN3O5S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[2-[4-methoxy-3-[methyl(methylcarbamothioyl)sulfamoyl]phenyl]ethyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[2-[4-methoxy-3-[methyl(methylcarbamothioyl)sulfamoyl]phenyl]ethyl]benzamide
PubChem CID20721296
Molecular FormulaC20H24ClN3O5S2
Molecular Weight486.02 g/mol
Exact Mass485.08
IUPAC Name5-chloro-2-methoxy-N-[2-[4-methoxy-3-[methyl(methylcarbamothioyl)sulfamoyl]phenyl]ethyl]benzamide
SMILESCNC(=S)N(C)S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OC
InChIInChI=1S/C20H24ClN3O5S2/c1-22-20(30)24(2)31(26,27)18-11-13(5-7-17(18)29-4)9-10-23-19(25)15-12-14(21)6-8-16(15)28-3/h5-8,11-12H,9-10H2,1-4H3,(H,22,30)(H,23,25)
InChIKeyWXOJFGQYLHCFJO-UHFFFAOYSA-N
XLogP2.45
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.02
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

sodium;5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide;hydride
CID 173125954
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxybenzamide
CID 9113269
5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide
CID 23553792
5-chloro-2-methoxy-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
CID 170994520
2-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]acetic acid
CID 23453045
5-chloro-N-[2-(4-ethynyl-3-sulfamoylphenyl)ethyl]-2-methoxybenzamide
CID 10500755
5-chloro-N-[2-(4-iodophenyl)ethyl]-2-methoxybenzamide
CID 10645534
5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-pyridin-3-ylphenyl]ethyl]benzamide
CID 10553956
2-[4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]phenyl]acetic acid
CID 25269110
5-chloro-2-methoxy-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 110761198
5-chloro-N-[2-[4-(furan-2-yl)-3-(methylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide
CID 18476513
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[2-[4-methoxy-3-[methyl(methylcarbamothioyl)sulfamoyl]phenyl]ethyl]benzamide?
The IUPAC name of 5-chloro-2-methoxy-N-[2-[4-methoxy-3-[methyl(methylcarbamothioyl)sulfamoyl]phenyl]ethyl]benzamide (CID 20721296) is 5-chloro-2-methoxy-N-[2-[4-methoxy-3-[methyl(methylcarbamothioyl)sulfamoyl]phenyl]ethyl]benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[2-[4-methoxy-3-[methyl(methylcarbamothioyl)sulfamoyl]phenyl]ethyl]benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[2-[4-methoxy-3-[methyl(methylcarbamothioyl)sulfamoyl]phenyl]ethyl]benzamide is CNC(=S)N(C)S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OC.
What is the InChIKey of 5-chloro-2-methoxy-N-[2-[4-methoxy-3-[methyl(methylcarbamothioyl)sulfamoyl]phenyl]ethyl]benzamide?
The InChIKey is WXOJFGQYLHCFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O5S2/c1-22-20(30)24(2)31(26,27)18-11-13(5-7-17(18)29-4)9-10-23-19(25)15-12-14(21)6-8-16(15)28-3/h5-8,11-12H,9-10H2,1-4H3,(H,22,30)(H,23,25).
What are the key properties of 5-chloro-2-methoxy-N-[2-[4-methoxy-3-[methyl(methylcarbamothioyl)sulfamoyl]phenyl]ethyl]benzamide?
5-chloro-2-methoxy-N-[2-[4-methoxy-3-[methyl(methylcarbamothioyl)sulfamoyl]phenyl]ethyl]benzamide has a molecular weight of 486.02 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[2-[4-methoxy-3-[methyl(methylcarbamothioyl)sulfamoyl]phenyl]ethyl]benzamide is sourced from PubChem (CID 20721296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).