3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)propanamide

C16H15N3O4S2 — CID 15996061

IUPAC3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)propanamide
SMILESCSc1cccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c1
InChIInChI=1S/C16H15N3O4S2/c1-24-12-5-2-4-11(10-12)17-15(20)8-9-25(21,22)14-7-3-6-13-16(14)19-23-18-13/h2-7,10H,8-9H2,1H3,(H,17,20)
InChIKeyCASHZLWBTALHFH-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.75
Rot. Bonds6

About 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)propanamide

3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)propanamide (PubChem CID 15996061) has the molecular formula C16H15N3O4S2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)propanamide
PubChem CID15996061
Molecular FormulaC16H15N3O4S2
Molecular Weight377.45 g/mol
Exact Mass377.05
IUPAC Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)propanamide
SMILESCSc1cccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c1
InChIInChI=1S/C16H15N3O4S2/c1-24-12-5-2-4-11(10-12)17-15(20)8-9-25(21,22)14-7-3-6-13-16(14)19-23-18-13/h2-7,10H,8-9H2,1H3,(H,17,20)
InChIKeyCASHZLWBTALHFH-UHFFFAOYSA-N
XLogP2.75
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)propanamide?
The IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)propanamide (CID 15996061) is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)propanamide.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)propanamide?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)propanamide is CSc1cccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c1.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)propanamide?
The InChIKey is CASHZLWBTALHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S2/c1-24-12-5-2-4-11(10-12)17-15(20)8-9-25(21,22)14-7-3-6-13-16(14)19-23-18-13/h2-7,10H,8-9H2,1H3,(H,17,20).
What are the key properties of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)propanamide?
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)propanamide has a molecular weight of 377.45 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 15996061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).