N-benzyl-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide

C14H13N3O2S2 — CID 4688531

IUPACN-benzyl-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C14H13N3O2S2/c1-17(10-11-6-3-2-4-7-11)21(18,19)13-9-5-8-12-14(13)16-20-15-12/h2-9H,10H2,1H3
InChIKeyQQCYDNXUZGPTAL-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.51
Rot. Bonds4

About N-benzyl-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide

N-benzyl-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 4688531) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-benzyl-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID4688531
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC NameN-benzyl-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C14H13N3O2S2/c1-17(10-11-6-3-2-4-7-11)21(18,19)13-9-5-8-12-14(13)16-20-15-12/h2-9H,10H2,1H3
InChIKeyQQCYDNXUZGPTAL-UHFFFAOYSA-N
XLogP2.51
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-benzyl-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide (CID 4688531) is N-benzyl-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-benzyl-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-benzyl-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide is CN(Cc1ccccc1)S(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-benzyl-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is QQCYDNXUZGPTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-17(10-11-6-3-2-4-7-11)21(18,19)13-9-5-8-12-14(13)16-20-15-12/h2-9H,10H2,1H3.
What are the key properties of N-benzyl-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
N-benzyl-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 319.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 4688531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).