N-[5-[(2-chlorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

C13H14ClN3O3S2 — CID 17013347

IUPACN-[5-[(2-chlorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(S(=O)(=O)Cc2ccccc2Cl)s1
InChIInChI=1S/C13H14ClN3O3S2/c1-8(2)11(18)15-12-16-17-13(21-12)22(19,20)7-9-5-3-4-6-10(9)14/h3-6,8H,7H2,1-2H3,(H,15,16,18)
InChIKeyLKRRMFYEQGGVHT-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.76
Rot. Bonds5

About N-[5-[(2-chlorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

N-[5-[(2-chlorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (PubChem CID 17013347) has the molecular formula C13H14ClN3O3S2 and a molecular weight of 359.86 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
PubChem CID17013347
Molecular FormulaC13H14ClN3O3S2
Molecular Weight359.86 g/mol
Exact Mass359.02
IUPAC NameN-[5-[(2-chlorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(S(=O)(=O)Cc2ccccc2Cl)s1
InChIInChI=1S/C13H14ClN3O3S2/c1-8(2)11(18)15-12-16-17-13(21-12)22(19,20)7-9-5-3-4-6-10(9)14/h3-6,8H,7H2,1-2H3,(H,15,16,18)
InChIKeyLKRRMFYEQGGVHT-UHFFFAOYSA-N
XLogP2.76
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 17013356
N-[5-[(2-fluorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 100673658
2-methyl-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133178605
2-methyl-N-[5-[[2-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100749760
4-fluoro-N-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17012985
N-[5-[(2,6-dichlorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 110300325
2-methyl-N-[5-[[(S)-(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100626439
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
CID 133201796
N-[5-[1-(2-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 133199425
N-[5-[(2,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 100771093
(2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 27505737
2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133178488

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[5-[(2-chlorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (CID 17013347) is N-[5-[(2-chlorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nnc(S(=O)(=O)Cc2ccccc2Cl)s1.
What is the InChIKey of N-[5-[(2-chlorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The InChIKey is LKRRMFYEQGGVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S2/c1-8(2)11(18)15-12-16-17-13(21-12)22(19,20)7-9-5-3-4-6-10(9)14/h3-6,8H,7H2,1-2H3,(H,15,16,18).
What are the key properties of N-[5-[(2-chlorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
N-[5-[(2-chlorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide has a molecular weight of 359.86 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chlorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 17013347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).