sodium (5-chloro-2-methoxybenzoyl)-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]azanide

C19H21ClN3NaO5S2 — CID 23697157

IUPACsodium (5-chloro-2-methoxybenzoyl)-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]azanide
SMILESCNC(=S)NS(=O)(=O)c1cc(CC[N-]C(=O)c2cc(Cl)ccc2OC)ccc1OC.[Na+]
InChIInChI=1S/C19H22ClN3O5S2.Na/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,(H3,21,22,23,24,29);/q;+1/p-1
InChIKeySUEVHDKFEXAKAF-UHFFFAOYSA-M
MW493.97 g/mol
LogP-0.10
Rot. Bonds8

About sodium (5-chloro-2-methoxybenzoyl)-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]azanide

sodium (5-chloro-2-methoxybenzoyl)-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]azanide (PubChem CID 23697157) has the molecular formula C19H21ClN3NaO5S2 and a molecular weight of 493.97 g/mol. Its IUPAC name is sodium (5-chloro-2-methoxybenzoyl)-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]azanide.

Molecular Properties

Compound Namesodium (5-chloro-2-methoxybenzoyl)-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]azanide
PubChem CID23697157
Molecular FormulaC19H21ClN3NaO5S2
Molecular Weight493.97 g/mol
Exact Mass493.05
IUPAC Namesodium (5-chloro-2-methoxybenzoyl)-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]azanide
SMILESCNC(=S)NS(=O)(=O)c1cc(CC[N-]C(=O)c2cc(Cl)ccc2OC)ccc1OC.[Na+]
InChIInChI=1S/C19H22ClN3O5S2.Na/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,(H3,21,22,23,24,29);/q;+1/p-1
InChIKeySUEVHDKFEXAKAF-UHFFFAOYSA-M
XLogP-0.10
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 5-0.10
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-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
1-benzyl-3-(5-chloro-2-methoxyphenyl)sulfonylthiourea
CID 118729553
5-tert-butyl-2-methoxy-N-[1-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]propan-2-yl]benzamide
CID 18474351
5-chloro-2-methoxy-N-[2-[4-methoxy-3-[methyl(methylcarbamothioyl)sulfamoyl]phenyl]ethyl]benzamide
CID 20721296
2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide
CID 19971088
N-[2-(furan-2-yl)propan-2-yl]-2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]acetamide
CID 19971226
5-chloro-N-[2-[4-(furan-2-yl)-3-(methylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide
CID 18476513
CID 70601990
CID 70601990
2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 15390628
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 40932030

Frequently Asked Questions

What is the IUPAC name of sodium (5-chloro-2-methoxybenzoyl)-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]azanide?
The IUPAC name of sodium (5-chloro-2-methoxybenzoyl)-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]azanide (CID 23697157) is sodium (5-chloro-2-methoxybenzoyl)-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]azanide.
What is the SMILES notation for sodium (5-chloro-2-methoxybenzoyl)-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]azanide?
The canonical SMILES for sodium (5-chloro-2-methoxybenzoyl)-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]azanide is CNC(=S)NS(=O)(=O)c1cc(CC[N-]C(=O)c2cc(Cl)ccc2OC)ccc1OC.[Na+].
What is the InChIKey of sodium (5-chloro-2-methoxybenzoyl)-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]azanide?
The InChIKey is SUEVHDKFEXAKAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22ClN3O5S2.Na/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,(H3,21,22,23,24,29);/q;+1/p-1.
What are the key properties of sodium (5-chloro-2-methoxybenzoyl)-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]azanide?
sodium (5-chloro-2-methoxybenzoyl)-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]azanide has a molecular weight of 493.97 g/mol, XLogP of -0.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5-chloro-2-methoxybenzoyl)-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]azanide is sourced from PubChem (CID 23697157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).