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

C17H17N3O4S2 — CID 3239199

IUPAC3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(CNC(=O)CCS(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C17H17N3O4S2/c1-24-13-5-2-4-12(10-13)11-18-16(21)8-9-26(22,23)15-7-3-6-14-17(15)20-25-19-14/h2-7,10H,8-9,11H2,1H3,(H,18,21)
InChIKeyUEVAGKKAQPCPCD-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.18
Rot. Bonds7

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

3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]propanamide (PubChem CID 3239199) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]propanamide
PubChem CID3239199
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(CNC(=O)CCS(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C17H17N3O4S2/c1-24-13-5-2-4-12(10-13)11-18-16(21)8-9-26(22,23)15-7-3-6-14-17(15)20-25-19-14/h2-7,10H,8-9,11H2,1H3,(H,18,21)
InChIKeyUEVAGKKAQPCPCD-UHFFFAOYSA-N
XLogP2.18
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-chlorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]propanamide
CID 25162879
4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]butanamide
CID 91309670
N-[(3-methoxyphenyl)methyl]-3-sulfanylpropanamide
CID 107023733
N-[(3-methoxyphenyl)methyl]-2-thiophen-2-ylsulfonylacetamide
CID 42100153
3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(3-methoxyphenyl)methyl]propanamide
CID 23603100
3-[(2-fluorophenyl)methylsulfonyl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 5177299
2-chloro-N-[(3-methoxyphenyl)methyl]acetamide
CID 4839545
N-[(3-methoxyphenyl)methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 47007299
N-[(3-methoxyphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121967
3-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 43030428
N-[(3-methoxyphenyl)methyl]octadec-9-enamide
CID 86237122
N-[(3-methoxyphenyl)methyl]-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122190

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]propanamide (CID 3239199) is 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]propanamide is COc1cccc(CNC(=O)CCS(=O)(=O)c2cccc3nsnc23)c1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]propanamide?
The InChIKey is UEVAGKKAQPCPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-24-13-5-2-4-12(10-13)11-18-16(21)8-9-26(22,23)15-7-3-6-14-17(15)20-25-19-14/h2-7,10H,8-9,11H2,1H3,(H,18,21).
What are the key properties of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]propanamide?
3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]propanamide has a molecular weight of 391.47 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 3239199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).