2-benzyl-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide

C23H21N5O4S2 — CID 10185155

IUPAC2-benzyl-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCN1C(=O)N(Cc2ccccc2)S(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)NSN4)ccc21
InChIInChI=1S/C23H21N5O4S2/c1-27-20-10-8-17(22(29)24-13-16-7-9-18-19(11-16)26-33-25-18)12-21(20)34(31,32)28(23(27)30)14-15-5-3-2-4-6-15/h2-12,25-26H,13-14H2,1H3,(H,24,29)
InChIKeyYIQWDWSFASIGIF-UHFFFAOYSA-N
MW495.59 g/mol
LogP3.78
Rot. Bonds5

About 2-benzyl-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide

2-benzyl-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide (PubChem CID 10185155) has the molecular formula C23H21N5O4S2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 2-benzyl-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
PubChem CID10185155
Molecular FormulaC23H21N5O4S2
Molecular Weight495.59 g/mol
Exact Mass495.10
IUPAC Name2-benzyl-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCN1C(=O)N(Cc2ccccc2)S(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)NSN4)ccc21
InChIInChI=1S/C23H21N5O4S2/c1-27-20-10-8-17(22(29)24-13-16-7-9-18-19(11-16)26-33-25-18)12-21(20)34(31,32)28(23(27)30)14-15-5-3-2-4-6-15/h2-12,25-26H,13-14H2,1H3,(H,24,29)
InChIKeyYIQWDWSFASIGIF-UHFFFAOYSA-N
XLogP3.78
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of 2-benzyl-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide (CID 10185155) is 2-benzyl-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for 2-benzyl-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for 2-benzyl-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide is CN1C(=O)N(Cc2ccccc2)S(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)NSN4)ccc21.
What is the InChIKey of 2-benzyl-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is YIQWDWSFASIGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S2/c1-27-20-10-8-17(22(29)24-13-16-7-9-18-19(11-16)26-33-25-18)12-21(20)34(31,32)28(23(27)30)14-15-5-3-2-4-6-15/h2-12,25-26H,13-14H2,1H3,(H,24,29).
What are the key properties of 2-benzyl-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
2-benzyl-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 495.59 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 10185155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).