3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(4-methylphenyl)methyl]propanamide

C17H17N3O3S2 — CID 3240456

IUPAC3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCS(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C17H17N3O3S2/c1-12-5-7-13(8-6-12)11-18-16(21)9-10-25(22,23)15-4-2-3-14-17(15)20-24-19-14/h2-8H,9-11H2,1H3,(H,18,21)
InChIKeyXDKJYSFXSBVDNX-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.48
Rot. Bonds6

About 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(4-methylphenyl)methyl]propanamide

3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 3240456) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(4-methylphenyl)methyl]propanamide
PubChem CID3240456
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Name3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCS(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C17H17N3O3S2/c1-12-5-7-13(8-6-12)11-18-16(21)9-10-25(22,23)15-4-2-3-14-17(15)20-24-19-14/h2-8H,9-11H2,1H3,(H,18,21)
InChIKeyXDKJYSFXSBVDNX-UHFFFAOYSA-N
XLogP2.48
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(4-methylphenyl)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-benzothiadiazol-4-ylsulfonyl)-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(4-methylphenyl)methyl]propanamide (CID 3240456) is 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=O)CCS(=O)(=O)c2cccc3nsnc23)cc1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is XDKJYSFXSBVDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-12-5-7-13(8-6-12)11-18-16(21)9-10-25(22,23)15-4-2-3-14-17(15)20-24-19-14/h2-8H,9-11H2,1H3,(H,18,21).
What are the key properties of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(4-methylphenyl)methyl]propanamide?
3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 375.48 g/mol, XLogP of 2.48, 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-benzothiadiazol-4-ylsulfonyl)-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 3240456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).