N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide

C14H19N5O6S3 — CID 100643873

IUPACN-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1nnc(NC(C)=O)s1
InChIInChI=1S/C14H19N5O6S3/c1-8(2)18-27(21,22)10-5-6-12(25-4)11(7-10)19-28(23,24)14-17-16-13(26-14)15-9(3)20/h5-8,18-19H,1-4H3,(H,15,16,20)
InChIKeyJCEJJSDIURPHQH-UHFFFAOYSA-N
MW449.54 g/mol
LogP0.99
Rot. Bonds8

About N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 100643873) has the molecular formula C14H19N5O6S3 and a molecular weight of 449.54 g/mol. Its IUPAC name is N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID100643873
Molecular FormulaC14H19N5O6S3
Molecular Weight449.54 g/mol
Exact Mass449.05
IUPAC NameN-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1nnc(NC(C)=O)s1
InChIInChI=1S/C14H19N5O6S3/c1-8(2)18-27(21,22)10-5-6-12(25-4)11(7-10)19-28(23,24)14-17-16-13(26-14)15-9(3)20/h5-8,18-19H,1-4H3,(H,15,16,20)
InChIKeyJCEJJSDIURPHQH-UHFFFAOYSA-N
XLogP0.99
TPSA156.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100625843
N-[5-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 100656363
N-[5-[(2-methoxy-5-morpholin-4-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 100546992
N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 133187650
N-[5-[1-(2-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 133162457
4-methoxy-3-[(4-methylsulfanylphenyl)sulfonylamino]-N-propan-2-ylbenzenesulfonamide
CID 92678167
N-[2-methoxy-5-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide
CID 7343262
N-[5-[[(2S)-butan-2-yl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 8777670
N-[5-[[(1S)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 28557971
3-(benzenesulfonamido)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 43910095
N-[5-[[(1S)-1-(4-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 100755260
N-(3-acetamido-4-methoxyphenyl)-2-chloro-5-(propan-2-ylsulfamoyl)benzamide
CID 24666791

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 100643873) is N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1nnc(NC(C)=O)s1.
What is the InChIKey of N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is JCEJJSDIURPHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O6S3/c1-8(2)18-27(21,22)10-5-6-12(25-4)11(7-10)19-28(23,24)14-17-16-13(26-14)15-9(3)20/h5-8,18-19H,1-4H3,(H,15,16,20).
What are the key properties of N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 449.54 g/mol, XLogP of 0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 100643873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).