3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpropanamide

C12H15N3O4S — CID 5225705

IUPAC3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C12H15N3O4S/c1-8(2)13-11(16)6-7-20(17,18)10-5-3-4-9-12(10)15-19-14-9/h3-5,8H,6-7H2,1-2H3,(H,13,16)
InChIKeyHKIQISCYVLPMRD-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.91
Rot. Bonds5

About 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpropanamide

3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpropanamide (PubChem CID 5225705) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpropanamide
PubChem CID5225705
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C12H15N3O4S/c1-8(2)13-11(16)6-7-20(17,18)10-5-3-4-9-12(10)15-19-14-9/h3-5,8H,6-7H2,1-2H3,(H,13,16)
InChIKeyHKIQISCYVLPMRD-UHFFFAOYSA-N
XLogP0.91
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpropanamide?
The IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpropanamide (CID 5225705) is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpropanamide is CC(C)NC(=O)CCS(=O)(=O)c1cccc2nonc12.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpropanamide?
The InChIKey is HKIQISCYVLPMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-8(2)13-11(16)6-7-20(17,18)10-5-3-4-9-12(10)15-19-14-9/h3-5,8H,6-7H2,1-2H3,(H,13,16).
What are the key properties of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpropanamide?
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpropanamide has a molecular weight of 297.34 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpropanamide is sourced from PubChem (CID 5225705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).