3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(thiophen-2-ylmethyl)propanamide

C14H14N4O3S3 — CID 3236377

IUPAC3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCNS(=O)(=O)c1cccc2nsnc12)NCc1cccs1
InChIInChI=1S/C14H14N4O3S3/c19-13(15-9-10-3-2-8-22-10)6-7-16-24(20,21)12-5-1-4-11-14(12)18-23-17-11/h1-5,8,16H,6-7,9H2,(H,15,19)
InChIKeyBMKSLXOYHULCSY-UHFFFAOYSA-N
MW382.49 g/mol
LogP1.74
Rot. Bonds7

About 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(thiophen-2-ylmethyl)propanamide

3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 3236377) has the molecular formula C14H14N4O3S3 and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(thiophen-2-ylmethyl)propanamide
PubChem CID3236377
Molecular FormulaC14H14N4O3S3
Molecular Weight382.49 g/mol
Exact Mass382.02
IUPAC Name3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCNS(=O)(=O)c1cccc2nsnc12)NCc1cccs1
InChIInChI=1S/C14H14N4O3S3/c19-13(15-9-10-3-2-8-22-10)6-7-16-24(20,21)12-5-1-4-11-14(12)18-23-17-11/h1-5,8,16H,6-7,9H2,(H,15,19)
InChIKeyBMKSLXOYHULCSY-UHFFFAOYSA-N
XLogP1.74
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(thiophen-2-ylmethyl)propanamide (CID 3236377) is 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(thiophen-2-ylmethyl)propanamide is O=C(CCNS(=O)(=O)c1cccc2nsnc12)NCc1cccs1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is BMKSLXOYHULCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S3/c19-13(15-9-10-3-2-8-22-10)6-7-16-24(20,21)12-5-1-4-11-14(12)18-23-17-11/h1-5,8,16H,6-7,9H2,(H,15,19).
What are the key properties of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(thiophen-2-ylmethyl)propanamide?
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 382.49 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 3236377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).