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

C16H14ClN3O4S — CID 15987736

IUPAC3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-chloro-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1Cl
InChIInChI=1S/C16H14ClN3O4S/c1-10-5-6-11(9-12(10)17)18-15(21)7-8-25(22,23)14-4-2-3-13-16(14)20-24-19-13/h2-6,9H,7-8H2,1H3,(H,18,21)
InChIKeyALOCXTDDRFWKSD-UHFFFAOYSA-N
MW379.83 g/mol
LogP2.99
Rot. Bonds5

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

3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-chloro-4-methylphenyl)propanamide (PubChem CID 15987736) has the molecular formula C16H14ClN3O4S and a molecular weight of 379.83 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-chloro-4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-chloro-4-methylphenyl)propanamide
PubChem CID15987736
Molecular FormulaC16H14ClN3O4S
Molecular Weight379.83 g/mol
Exact Mass379.04
IUPAC Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-chloro-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1Cl
InChIInChI=1S/C16H14ClN3O4S/c1-10-5-6-11(9-12(10)17)18-15(21)7-8-25(22,23)14-4-2-3-13-16(14)20-24-19-13/h2-6,9H,7-8H2,1H3,(H,18,21)
InChIKeyALOCXTDDRFWKSD-UHFFFAOYSA-N
XLogP2.99
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 52.99
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-(3-chloro-4-methylphenyl)propanamide?
The IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-chloro-4-methylphenyl)propanamide (CID 15987736) is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-chloro-4-methylphenyl)propanamide.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-chloro-4-methylphenyl)propanamide?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-chloro-4-methylphenyl)propanamide is Cc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1Cl.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-chloro-4-methylphenyl)propanamide?
The InChIKey is ALOCXTDDRFWKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S/c1-10-5-6-11(9-12(10)17)18-15(21)7-8-25(22,23)14-4-2-3-13-16(14)20-24-19-13/h2-6,9H,7-8H2,1H3,(H,18,21).
What are the key properties of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-chloro-4-methylphenyl)propanamide?
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-chloro-4-methylphenyl)propanamide has a molecular weight of 379.83 g/mol, XLogP of 2.99, 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-(3-chloro-4-methylphenyl)propanamide is sourced from PubChem (CID 15987736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).