4-[1-(propylamino)ethyl]-N-(thiatriazol-5-yl)benzenesulfonamide

C12H17N5O2S2 — CID 114912868

IUPAC4-[1-(propylamino)ethyl]-N-(thiatriazol-5-yl)benzenesulfonamide
SMILESCCCNC(C)c1ccc(S(=O)(=O)Nc2nnns2)cc1
InChIInChI=1S/C12H17N5O2S2/c1-3-8-13-9(2)10-4-6-11(7-5-10)21(18,19)15-12-14-16-17-20-12/h4-7,9,13H,3,8H2,1-2H3,(H,14,15,17)
InChIKeyVDEBLQBXBOPGHF-UHFFFAOYSA-N
MW327.44 g/mol
LogP1.79
Rot. Bonds7

About 4-[1-(propylamino)ethyl]-N-(thiatriazol-5-yl)benzenesulfonamide

4-[1-(propylamino)ethyl]-N-(thiatriazol-5-yl)benzenesulfonamide (PubChem CID 114912868) has the molecular formula C12H17N5O2S2 and a molecular weight of 327.44 g/mol. Its IUPAC name is 4-[1-(propylamino)ethyl]-N-(thiatriazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[1-(propylamino)ethyl]-N-(thiatriazol-5-yl)benzenesulfonamide
PubChem CID114912868
Molecular FormulaC12H17N5O2S2
Molecular Weight327.44 g/mol
Exact Mass327.08
IUPAC Name4-[1-(propylamino)ethyl]-N-(thiatriazol-5-yl)benzenesulfonamide
SMILESCCCNC(C)c1ccc(S(=O)(=O)Nc2nnns2)cc1
InChIInChI=1S/C12H17N5O2S2/c1-3-8-13-9(2)10-4-6-11(7-5-10)21(18,19)15-12-14-16-17-20-12/h4-7,9,13H,3,8H2,1-2H3,(H,14,15,17)
InChIKeyVDEBLQBXBOPGHF-UHFFFAOYSA-N
XLogP1.79
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(propylamino)-N-(thiatriazol-5-yl)pyridine-3-sulfonamide
CID 114914131
4-(methylaminomethyl)-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114912960
N-(2-methylpropyl)-4-[1-(propylamino)ethyl]benzenesulfonamide
CID 43506735
4-hydrazinyl-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114912916
4-(thiatriazol-5-ylsulfamoyl)benzoic acid
CID 114911956
4-[1-(ethylamino)ethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 43506679
N-(2-ethoxyethyl)-4-[1-(propylamino)ethyl]benzenesulfonamide
CID 43591522
4-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114913909
N-[1-(4-thiomorpholin-4-ylsulfonylphenyl)ethyl]propan-1-amine
CID 43506982
N-(1-phenylethyl)propan-1-amine;hydrochloride
CID 16641251
N-[6-(butylamino)pyridazin-3-yl]-4-propan-2-ylbenzenesulfonamide
CID 113038394
N-propan-2-yl-3-[1-(propylamino)ethyl]benzenesulfonamide
CID 43506700

Frequently Asked Questions

What is the IUPAC name of 4-[1-(propylamino)ethyl]-N-(thiatriazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[1-(propylamino)ethyl]-N-(thiatriazol-5-yl)benzenesulfonamide (CID 114912868) is 4-[1-(propylamino)ethyl]-N-(thiatriazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[1-(propylamino)ethyl]-N-(thiatriazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[1-(propylamino)ethyl]-N-(thiatriazol-5-yl)benzenesulfonamide is CCCNC(C)c1ccc(S(=O)(=O)Nc2nnns2)cc1.
What is the InChIKey of 4-[1-(propylamino)ethyl]-N-(thiatriazol-5-yl)benzenesulfonamide?
The InChIKey is VDEBLQBXBOPGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S2/c1-3-8-13-9(2)10-4-6-11(7-5-10)21(18,19)15-12-14-16-17-20-12/h4-7,9,13H,3,8H2,1-2H3,(H,14,15,17).
What are the key properties of 4-[1-(propylamino)ethyl]-N-(thiatriazol-5-yl)benzenesulfonamide?
4-[1-(propylamino)ethyl]-N-(thiatriazol-5-yl)benzenesulfonamide has a molecular weight of 327.44 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(propylamino)ethyl]-N-(thiatriazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 114912868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).