sodium 3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenolate

C18H17ClN3NaO5S2 — CID 23688225

IUPACsodium 3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenolate
SMILESCc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1[O-].[Na+]
InChIInChI=1S/C18H18ClN3O5S2.Na/c1-8-7-9(2)15(23)10(3)14(8)20-17(24)16-12(5-6-28-16)29(25,26)22-18-13(19)11(4)21-27-18;/h5-7,22-23H,1-4H3,(H,20,24);/q;+1/p-1
InChIKeyBUGJKYKIPINQJC-UHFFFAOYSA-M
MW477.93 g/mol
LogP0.75
Rot. Bonds5

About sodium 3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenolate

sodium 3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenolate (PubChem CID 23688225) has the molecular formula C18H17ClN3NaO5S2 and a molecular weight of 477.93 g/mol. Its IUPAC name is sodium 3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenolate.

Molecular Properties

Compound Namesodium 3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenolate
PubChem CID23688225
Molecular FormulaC18H17ClN3NaO5S2
Molecular Weight477.93 g/mol
Exact Mass477.02
IUPAC Namesodium 3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenolate
SMILESCc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1[O-].[Na+]
InChIInChI=1S/C18H18ClN3O5S2.Na/c1-8-7-9(2)15(23)10(3)14(8)20-17(24)16-12(5-6-28-16)29(25,26)22-18-13(19)11(4)21-27-18;/h5-7,22-23H,1-4H3,(H,20,24);/q;+1/p-1
InChIKeyBUGJKYKIPINQJC-UHFFFAOYSA-M
XLogP0.75
TPSA124.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide
CID 70060324
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(3-cyano-2,4,6-trimethylphenyl)thiophene-2-carboxamide
CID 10837875
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2-(2-hydroxyethyl)-4,6-dimethylphenyl]thiophene-2-carboxamide
CID 10140054
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4-dimethyl-6-propylsulfonylphenyl)thiophene-2-carboxamide
CID 10119327
[3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] (4-nitrophenyl) carbonate
CID 10699109
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,3,4,6-tetramethoxyphenyl)thiophene-2-carboxamide
CID 10186213
N-(3-cyano-2,4,6-trimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide
CID 18009265
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(6-methyl-1,3-benzodioxol-5-yl)thiophene-2-carboxamide
CID 10226215
7-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-6-methyl-1,3-benzodioxole-5-carboxylic acid
CID 174365755
N-(2-cyano-3,4,6-trimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide
CID 10114414
3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2-isocyano-3,4,6-trimethylphenyl)thiophene-2-carboxamide
CID 20616926
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4,6-diacetyl-3-hydroxy-2-propylphenyl)thiophene-2-carboxamide
CID 10119656

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenolate?
The IUPAC name of sodium 3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenolate (CID 23688225) is sodium 3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenolate.
What is the SMILES notation for sodium 3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenolate?
The canonical SMILES for sodium 3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenolate is Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1[O-].[Na+].
What is the InChIKey of sodium 3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenolate?
The InChIKey is BUGJKYKIPINQJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18ClN3O5S2.Na/c1-8-7-9(2)15(23)10(3)14(8)20-17(24)16-12(5-6-28-16)29(25,26)22-18-13(19)11(4)21-27-18;/h5-7,22-23H,1-4H3,(H,20,24);/q;+1/p-1.
What are the key properties of sodium 3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenolate?
sodium 3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenolate has a molecular weight of 477.93 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenolate is sourced from PubChem (CID 23688225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).