sodium;5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide;hydride

C19H23ClN3NaO5S2 — CID 173125954

IUPACsodium;5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide;hydride
SMILESCNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OC.[H-].[Na+]
InChIInChI=1S/C19H22ClN3O5S2.Na.H/c1-21-19(29)23-30(25,26)17-10-12(4-6-16(17)28-3)8-9-22-18(24)14-11-13(20)5-7-15(14)27-2;;/h4-7,10-11H,8-9H2,1-3H3,(H,22,24)(H2,21,23,29);;/q;+1;-1
InChIKeyAQZPBDHYMYBPJO-UHFFFAOYSA-N
MW495.99 g/mol
LogP-0.77
Rot. Bonds8

About sodium;5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide;hydride

sodium;5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide;hydride (PubChem CID 173125954) has the molecular formula C19H23ClN3NaO5S2 and a molecular weight of 495.99 g/mol. Its IUPAC name is sodium;5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide;hydride.

Molecular Properties

Compound Namesodium;5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide;hydride
PubChem CID173125954
Molecular FormulaC19H23ClN3NaO5S2
Molecular Weight495.99 g/mol
Exact Mass495.07
IUPAC Namesodium;5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide;hydride
SMILESCNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OC.[H-].[Na+]
InChIInChI=1S/C19H22ClN3O5S2.Na.H/c1-21-19(29)23-30(25,26)17-10-12(4-6-16(17)28-3)8-9-22-18(24)14-11-13(20)5-7-15(14)27-2;;/h4-7,10-11H,8-9H2,1-3H3,(H,22,24)(H2,21,23,29);;/q;+1;-1
InChIKeyAQZPBDHYMYBPJO-UHFFFAOYSA-N
XLogP-0.77
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 5-0.77
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

5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide
CID 23553792
5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-pyridin-3-ylphenyl]ethyl]benzamide
CID 10553956
sodium (5-chloro-2-methoxybenzoyl)-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]azanide
CID 23697157
5-chloro-2-methoxy-N-[2-[4-methoxy-3-[methyl(methylcarbamothioyl)sulfamoyl]phenyl]ethyl]benzamide
CID 20721296
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxybenzamide
CID 9113269
5-chloro-N-[2-[4-(furan-2-yl)-3-(methylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide
CID 18476513
5-chloro-2-methoxy-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
CID 170994520
S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-phenylsulfanylphenyl]sulfonylcarbamothioate
CID 18476520
5-chloro-N-[2-(4-ethynyl-3-sulfamoylphenyl)ethyl]-2-methoxybenzamide
CID 10500755
5-chloro-N-[2-(4-iodophenyl)ethyl]-2-methoxybenzamide
CID 10645534
2-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]acetic acid
CID 23453045
5-chloro-2-methoxy-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 110761198

Frequently Asked Questions

What is the IUPAC name of sodium;5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide;hydride?
The IUPAC name of sodium;5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide;hydride (CID 173125954) is sodium;5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide;hydride.
What is the SMILES notation for sodium;5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide;hydride?
The canonical SMILES for sodium;5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide;hydride is CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OC.[H-].[Na+].
What is the InChIKey of sodium;5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide;hydride?
The InChIKey is AQZPBDHYMYBPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5S2.Na.H/c1-21-19(29)23-30(25,26)17-10-12(4-6-16(17)28-3)8-9-22-18(24)14-11-13(20)5-7-15(14)27-2;;/h4-7,10-11H,8-9H2,1-3H3,(H,22,24)(H2,21,23,29);;/q;+1;-1.
What are the key properties of sodium;5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide;hydride?
sodium;5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide;hydride has a molecular weight of 495.99 g/mol, XLogP of -0.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide;hydride is sourced from PubChem (CID 173125954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).