5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-pyridin-3-ylphenyl]ethyl]benzamide

C23H23ClN4O4S2 — CID 10553956

IUPAC5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-pyridin-3-ylphenyl]ethyl]benzamide
SMILESCNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1-c1cccnc1
InChIInChI=1S/C23H23ClN4O4S2/c1-25-23(33)28-34(30,31)21-12-15(5-7-18(21)16-4-3-10-26-14-16)9-11-27-22(29)19-13-17(24)6-8-20(19)32-2/h3-8,10,12-14H,9,11H2,1-2H3,(H,27,29)(H2,25,28,33)
InChIKeyVCRUNBGAELNLJL-UHFFFAOYSA-N
MW519.05 g/mol
LogP3.17
Rot. Bonds8

About 5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-pyridin-3-ylphenyl]ethyl]benzamide

5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-pyridin-3-ylphenyl]ethyl]benzamide (PubChem CID 10553956) has the molecular formula C23H23ClN4O4S2 and a molecular weight of 519.05 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-pyridin-3-ylphenyl]ethyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-pyridin-3-ylphenyl]ethyl]benzamide
PubChem CID10553956
Molecular FormulaC23H23ClN4O4S2
Molecular Weight519.05 g/mol
Exact Mass518.08
IUPAC Name5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-pyridin-3-ylphenyl]ethyl]benzamide
SMILESCNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1-c1cccnc1
InChIInChI=1S/C23H23ClN4O4S2/c1-25-23(33)28-34(30,31)21-12-15(5-7-18(21)16-4-3-10-26-14-16)9-11-27-22(29)19-13-17(24)6-8-20(19)32-2/h3-8,10,12-14H,9,11H2,1-2H3,(H,27,29)(H2,25,28,33)
InChIKeyVCRUNBGAELNLJL-UHFFFAOYSA-N
XLogP3.17
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.05
LogP ≤ 53.17
H-Bond Donors ≤ 53
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-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide
CID 23553792
5-chloro-N-[2-[4-(furan-2-yl)-3-(methylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide
CID 18476513
5-chloro-2-methoxy-N-[2-[4-methoxy-3-[methyl(methylcarbamothioyl)sulfamoyl]phenyl]ethyl]benzamide
CID 20721296
sodium (5-chloro-2-methoxybenzoyl)-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]azanide
CID 23697157
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxybenzamide
CID 9113269
5-chloro-2-methoxy-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 110761198
S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-phenylsulfanylphenyl]sulfonylcarbamothioate
CID 18476520
5-chloro-N-[2-(4-iodophenyl)ethyl]-2-methoxybenzamide
CID 10645534
5-chloro-2-methoxy-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
CID 170994520
5-chloro-N-[2-(4-ethynyl-3-sulfamoylphenyl)ethyl]-2-methoxybenzamide
CID 10500755
5-chloro-N-[2-[3-(dimethylaminomethylideneamino)sulfonyl-4-(4-fluorophenyl)phenyl]ethyl]-2-methoxybenzamide
CID 54067863

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-pyridin-3-ylphenyl]ethyl]benzamide?
The IUPAC name of 5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-pyridin-3-ylphenyl]ethyl]benzamide (CID 10553956) is 5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-pyridin-3-ylphenyl]ethyl]benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-pyridin-3-ylphenyl]ethyl]benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-pyridin-3-ylphenyl]ethyl]benzamide is CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1-c1cccnc1.
What is the InChIKey of 5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-pyridin-3-ylphenyl]ethyl]benzamide?
The InChIKey is VCRUNBGAELNLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4S2/c1-25-23(33)28-34(30,31)21-12-15(5-7-18(21)16-4-3-10-26-14-16)9-11-27-22(29)19-13-17(24)6-8-20(19)32-2/h3-8,10,12-14H,9,11H2,1-2H3,(H,27,29)(H2,25,28,33).
What are the key properties of 5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-pyridin-3-ylphenyl]ethyl]benzamide?
5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-pyridin-3-ylphenyl]ethyl]benzamide has a molecular weight of 519.05 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-pyridin-3-ylphenyl]ethyl]benzamide is sourced from PubChem (CID 10553956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).