4-[3-(methylamino)propyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

C12H16N4O2S2 — CID 106081042

IUPAC4-[3-(methylamino)propyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCNCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIInChI=1S/C12H16N4O2S2/c1-13-8-2-3-10-4-6-11(7-5-10)20(17,18)16-12-15-14-9-19-12/h4-7,9,13H,2-3,8H2,1H3,(H,15,16)
InChIKeyLGYSUQBTCMFGTH-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.49
Rot. Bonds7

About 4-[3-(methylamino)propyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

4-[3-(methylamino)propyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 106081042) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-[3-(methylamino)propyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(methylamino)propyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID106081042
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Name4-[3-(methylamino)propyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCNCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIInChI=1S/C12H16N4O2S2/c1-13-8-2-3-10-4-6-11(7-5-10)20(17,18)16-12-15-14-9-19-12/h4-7,9,13H,2-3,8H2,1H3,(H,15,16)
InChIKeyLGYSUQBTCMFGTH-UHFFFAOYSA-N
XLogP1.49
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(10-phenyldecyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 58302671
4-[2-(propan-2-ylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106081200
4-[3-(methylamino)propyl]-N-pyrimidin-5-ylbenzenesulfonamide
CID 106088550
4-bromo-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 5049984
4-[2-(methylamino)ethyl]-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 106061084
5-(methylaminomethyl)-N-(1,3,4-thiadiazol-2-yl)furan-2-sulfonamide
CID 106081269
4-ethoxy-3-(methylaminomethyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106081343
5-(methylaminomethyl)-N-(1,3,4-thiadiazol-2-yl)-1H-pyrrole-3-sulfonamide
CID 106081043
3-[1-(methylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 43506641
4-[2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031784
4-[3-(methylamino)propyl]-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 106018766
4-[2-(methylamino)ethyl]-N-(6-methyl-3-pyridinyl)benzenesulfonamide
CID 106073262

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)propyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[3-(methylamino)propyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 106081042) is 4-[3-(methylamino)propyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3-(methylamino)propyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[3-(methylamino)propyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is CNCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1.
What is the InChIKey of 4-[3-(methylamino)propyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is LGYSUQBTCMFGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-13-8-2-3-10-4-6-11(7-5-10)20(17,18)16-12-15-14-9-19-12/h4-7,9,13H,2-3,8H2,1H3,(H,15,16).
What are the key properties of 4-[3-(methylamino)propyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
4-[3-(methylamino)propyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 312.42 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylamino)propyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 106081042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).