3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(4-chlorophenyl)methyl]propanamide

C16H14ClN3O4S — CID 6621103

IUPAC3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(4-chlorophenyl)methyl]propanamide
SMILESO=C(CCS(=O)(=O)c1cccc2nonc12)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O4S/c17-12-6-4-11(5-7-12)10-18-15(21)8-9-25(22,23)14-3-1-2-13-16(14)20-24-19-13/h1-7H,8-10H2,(H,18,21)
InChIKeyJTXIYEVOZUWYAB-UHFFFAOYSA-N
MW379.83 g/mol
LogP2.36
Rot. Bonds6

About 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(4-chlorophenyl)methyl]propanamide

3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(4-chlorophenyl)methyl]propanamide (PubChem CID 6621103) 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-[(4-chlorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(4-chlorophenyl)methyl]propanamide
PubChem CID6621103
Molecular FormulaC16H14ClN3O4S
Molecular Weight379.83 g/mol
Exact Mass379.04
IUPAC Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(4-chlorophenyl)methyl]propanamide
SMILESO=C(CCS(=O)(=O)c1cccc2nonc12)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O4S/c17-12-6-4-11(5-7-12)10-18-15(21)8-9-25(22,23)14-3-1-2-13-16(14)20-24-19-13/h1-7H,8-10H2,(H,18,21)
InChIKeyJTXIYEVOZUWYAB-UHFFFAOYSA-N
XLogP2.36
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(4-chlorophenyl)methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(4-chlorophenyl)methyl]propanamide?
The IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(4-chlorophenyl)methyl]propanamide (CID 6621103) is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(4-chlorophenyl)methyl]propanamide.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(4-chlorophenyl)methyl]propanamide?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(4-chlorophenyl)methyl]propanamide is O=C(CCS(=O)(=O)c1cccc2nonc12)NCc1ccc(Cl)cc1.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(4-chlorophenyl)methyl]propanamide?
The InChIKey is JTXIYEVOZUWYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S/c17-12-6-4-11(5-7-12)10-18-15(21)8-9-25(22,23)14-3-1-2-13-16(14)20-24-19-13/h1-7H,8-10H2,(H,18,21).
What are the key properties of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(4-chlorophenyl)methyl]propanamide?
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(4-chlorophenyl)methyl]propanamide has a molecular weight of 379.83 g/mol, XLogP of 2.36, 6 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-[(4-chlorophenyl)methyl]propanamide is sourced from PubChem (CID 6621103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).