2-[(cyclopropylamino)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

C13H16N4O2S2 — CID 106082837

IUPAC2-[(cyclopropylamino)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCc1nnc(NS(=O)(=O)c2ccccc2CNC2CC2)s1
InChIInChI=1S/C13H16N4O2S2/c1-9-15-16-13(20-9)17-21(18,19)12-5-3-2-4-10(12)8-14-11-6-7-11/h2-5,11,14H,6-8H2,1H3,(H,16,17)
InChIKeyLITODLGHROTFBS-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.90
Rot. Bonds6

About 2-[(cyclopropylamino)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

2-[(cyclopropylamino)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 106082837) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-[(cyclopropylamino)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[(cyclopropylamino)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID106082837
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name2-[(cyclopropylamino)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCc1nnc(NS(=O)(=O)c2ccccc2CNC2CC2)s1
InChIInChI=1S/C13H16N4O2S2/c1-9-15-16-13(20-9)17-21(18,19)12-5-3-2-4-10(12)8-14-11-6-7-11/h2-5,11,14H,6-8H2,1H3,(H,16,17)
InChIKeyLITODLGHROTFBS-UHFFFAOYSA-N
XLogP1.90
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(cyclopropylamino)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-sulfonamide
CID 106082883
2-[(cyclopropylamino)methyl]-N-pyridazin-3-ylbenzenesulfonamide
CID 106084170
3-(aminomethyl)-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106082813
2-[(cyclopropylamino)methyl]-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 106030014
2-(ethylaminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106089754
2-[(cyclopropylamino)methyl]-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063690
N-(cyclobutylmethyl)-2-[(cyclopropylamino)methyl]benzenesulfonamide
CID 106024752
2-[(cyclopropylamino)methyl]-N-[2-[ethyl(methyl)amino]ethyl]benzenesulfonamide
CID 106055884
2-[(cyclopropylamino)methyl]-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106424008
2-ethyl-5-(methylaminomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106082921
2,4,5-trimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 35538778
2,4-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 71859528

Frequently Asked Questions

What is the IUPAC name of 2-[(cyclopropylamino)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 2-[(cyclopropylamino)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 106082837) is 2-[(cyclopropylamino)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-[(cyclopropylamino)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 2-[(cyclopropylamino)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is Cc1nnc(NS(=O)(=O)c2ccccc2CNC2CC2)s1.
What is the InChIKey of 2-[(cyclopropylamino)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is LITODLGHROTFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-9-15-16-13(20-9)17-21(18,19)12-5-3-2-4-10(12)8-14-11-6-7-11/h2-5,11,14H,6-8H2,1H3,(H,16,17).
What are the key properties of 2-[(cyclopropylamino)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
2-[(cyclopropylamino)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 324.43 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclopropylamino)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 106082837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).