(2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate

C12H14N3O4S2- — CID 6924494

IUPAC(2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)[O-]
InChIInChI=1S/C12H15N3O4S2/c1-3-7(2)10(12(16)17)15-21(18,19)9-6-4-5-8-11(9)14-20-13-8/h4-7,10,15H,3H2,1-2H3,(H,16,17)/p-1/t7-,10-/m0/s1
InChIKeyIGRPGLBXMJHLPT-XVKPBYJWSA-M
MW328.40 g/mol
LogP0.13
Rot. Bonds6

About (2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate

(2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate (PubChem CID 6924494) has the molecular formula C12H14N3O4S2- and a molecular weight of 328.40 g/mol. Its IUPAC name is (2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate.

Molecular Properties

Compound Name(2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate
PubChem CID6924494
Molecular FormulaC12H14N3O4S2-
Molecular Weight328.40 g/mol
Exact Mass328.04
IUPAC Name(2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)[O-]
InChIInChI=1S/C12H15N3O4S2/c1-3-7(2)10(12(16)17)15-21(18,19)9-6-4-5-8-11(9)14-20-13-8/h4-7,10,15H,3H2,1-2H3,(H,16,17)/p-1/t7-,10-/m0/s1
InChIKeyIGRPGLBXMJHLPT-XVKPBYJWSA-M
XLogP0.13
TPSA112.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate?
The IUPAC name of (2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate (CID 6924494) is (2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate.
What is the SMILES notation for (2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate?
The canonical SMILES for (2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate is CC[C@H](C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)[O-].
What is the InChIKey of (2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate?
The InChIKey is IGRPGLBXMJHLPT-XVKPBYJWSA-M. The full InChI is InChI=1S/C12H15N3O4S2/c1-3-7(2)10(12(16)17)15-21(18,19)9-6-4-5-8-11(9)14-20-13-8/h4-7,10,15H,3H2,1-2H3,(H,16,17)/p-1/t7-,10-/m0/s1.
What are the key properties of (2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate?
(2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate has a molecular weight of 328.40 g/mol, XLogP of 0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate is sourced from PubChem (CID 6924494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).