N-(2-methoxyethyl)-N-(thiolan-3-yl)-2,1,3-benzothiadiazole-4-sulfonamide

C13H17N3O3S3 — CID 47027449

IUPACN-(2-methoxyethyl)-N-(thiolan-3-yl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCOCCN(C1CCSC1)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C13H17N3O3S3/c1-19-7-6-16(10-5-8-20-9-10)22(17,18)12-4-2-3-11-13(12)15-21-14-11/h2-4,10H,5-9H2,1H3
InChIKeyMGJAAOPZHMAJTQ-UHFFFAOYSA-N
MW359.50 g/mol
LogP1.83
Rot. Bonds6

About N-(2-methoxyethyl)-N-(thiolan-3-yl)-2,1,3-benzothiadiazole-4-sulfonamide

N-(2-methoxyethyl)-N-(thiolan-3-yl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 47027449) has the molecular formula C13H17N3O3S3 and a molecular weight of 359.50 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-(thiolan-3-yl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N-(thiolan-3-yl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID47027449
Molecular FormulaC13H17N3O3S3
Molecular Weight359.50 g/mol
Exact Mass359.04
IUPAC NameN-(2-methoxyethyl)-N-(thiolan-3-yl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCOCCN(C1CCSC1)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C13H17N3O3S3/c1-19-7-6-16(10-5-8-20-9-10)22(17,18)12-4-2-3-11-13(12)15-21-14-11/h2-4,10H,5-9H2,1H3
InChIKeyMGJAAOPZHMAJTQ-UHFFFAOYSA-N
XLogP1.83
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-(thiolan-3-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(2-methoxyethyl)-N-(thiolan-3-yl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 47027449) is N-(2-methoxyethyl)-N-(thiolan-3-yl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-N-(thiolan-3-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-N-(thiolan-3-yl)-2,1,3-benzothiadiazole-4-sulfonamide is COCCN(C1CCSC1)S(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-(2-methoxyethyl)-N-(thiolan-3-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is MGJAAOPZHMAJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S3/c1-19-7-6-16(10-5-8-20-9-10)22(17,18)12-4-2-3-11-13(12)15-21-14-11/h2-4,10H,5-9H2,1H3.
What are the key properties of N-(2-methoxyethyl)-N-(thiolan-3-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(2-methoxyethyl)-N-(thiolan-3-yl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 359.50 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N-(thiolan-3-yl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 47027449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).