N-[5-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide

C15H19N5O6S3 — CID 100656363

IUPACN-[5-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1nnc(NC(C)=O)s1
InChIInChI=1S/C15H19N5O6S3/c1-10(21)16-14-17-18-15(27-14)28(22,23)19-12-9-11(5-6-13(12)26-2)29(24,25)20-7-3-4-8-20/h5-6,9,19H,3-4,7-8H2,1-2H3,(H,16,17,21)
InChIKeyPBYRUMFYOCQUPJ-UHFFFAOYSA-N
MW461.55 g/mol
LogP1.09
Rot. Bonds7

About N-[5-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 100656363) has the molecular formula C15H19N5O6S3 and a molecular weight of 461.55 g/mol. Its IUPAC name is N-[5-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID100656363
Molecular FormulaC15H19N5O6S3
Molecular Weight461.55 g/mol
Exact Mass461.05
IUPAC NameN-[5-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1nnc(NC(C)=O)s1
InChIInChI=1S/C15H19N5O6S3/c1-10(21)16-14-17-18-15(27-14)28(22,23)19-12-9-11(5-6-13(12)26-2)29(24,25)20-7-3-4-8-20/h5-6,9,19H,3-4,7-8H2,1-2H3,(H,16,17,21)
InChIKeyPBYRUMFYOCQUPJ-UHFFFAOYSA-N
XLogP1.09
TPSA147.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 51.09
H-Bond Donors ≤ 52
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]acetamide
CID 100643873
N-[5-[(2-methoxy-5-morpholin-4-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 100546992
4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide
CID 4968859
4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 28565941
3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 46772852
N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide
CID 56919403
N-[5-[(4-morpholin-4-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 100663694
4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 28569021
N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100625843
N-[5-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100596907
N-[2-methoxy-5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 16615053
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide
CID 29099743

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 100656363) is N-[5-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1nnc(NC(C)=O)s1.
What is the InChIKey of N-[5-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is PBYRUMFYOCQUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O6S3/c1-10(21)16-14-17-18-15(27-14)28(22,23)19-12-9-11(5-6-13(12)26-2)29(24,25)20-7-3-4-8-20/h5-6,9,19H,3-4,7-8H2,1-2H3,(H,16,17,21).
What are the key properties of N-[5-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 461.55 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 100656363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).