N-[3-(aminomethyl)pentan-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide

C12H18N4O2S2 — CID 63888983

IUPACN-[3-(aminomethyl)pentan-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCCC(CC)(CN)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C12H18N4O2S2/c1-3-12(4-2,8-13)16-20(17,18)10-7-5-6-9-11(10)15-19-14-9/h5-7,16H,3-4,8,13H2,1-2H3
InChIKeyNKNDEPJDSKCCFX-UHFFFAOYSA-N
MW314.44 g/mol
LogP1.49
Rot. Bonds6

About N-[3-(aminomethyl)pentan-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[3-(aminomethyl)pentan-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 63888983) has the molecular formula C12H18N4O2S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID63888983
Molecular FormulaC12H18N4O2S2
Molecular Weight314.44 g/mol
Exact Mass314.09
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCCC(CC)(CN)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C12H18N4O2S2/c1-3-12(4-2,8-13)16-20(17,18)10-7-5-6-9-11(10)15-19-14-9/h5-7,16H,3-4,8,13H2,1-2H3
InChIKeyNKNDEPJDSKCCFX-UHFFFAOYSA-N
XLogP1.49
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 63888983) is N-[3-(aminomethyl)pentan-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide is CCC(CC)(CN)NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is NKNDEPJDSKCCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S2/c1-3-12(4-2,8-13)16-20(17,18)10-7-5-6-9-11(10)15-19-14-9/h5-7,16H,3-4,8,13H2,1-2H3.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[3-(aminomethyl)pentan-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 314.44 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 63888983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).