N-methyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzamide

C14H12N2O5S2 — CID 58579580

IUPACN-methyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzamide
SMILESCNC(=O)c1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C14H12N2O5S2/c1-15-14(17)10-6-8-11(9-7-10)16-22(18,19)12-4-2-3-5-13(12)23(16,20)21/h2-9H,1H3,(H,15,17)
InChIKeyBYZNCXSBJRYLRG-UHFFFAOYSA-N
MW352.39 g/mol
LogP0.94
Rot. Bonds2

About N-methyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzamide

N-methyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzamide (PubChem CID 58579580) has the molecular formula C14H12N2O5S2 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-methyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-methyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzamide
PubChem CID58579580
Molecular FormulaC14H12N2O5S2
Molecular Weight352.39 g/mol
Exact Mass352.02
IUPAC NameN-methyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzamide
SMILESCNC(=O)c1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C14H12N2O5S2/c1-15-14(17)10-6-8-11(9-7-10)16-22(18,19)12-4-2-3-5-13(12)23(16,20)21/h2-9H,1H3,(H,15,17)
InChIKeyBYZNCXSBJRYLRG-UHFFFAOYSA-N
XLogP0.94
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzamide?
The IUPAC name of N-methyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzamide (CID 58579580) is N-methyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzamide.
What is the SMILES notation for N-methyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzamide?
The canonical SMILES for N-methyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzamide is CNC(=O)c1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of N-methyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzamide?
The InChIKey is BYZNCXSBJRYLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5S2/c1-15-14(17)10-6-8-11(9-7-10)16-22(18,19)12-4-2-3-5-13(12)23(16,20)21/h2-9H,1H3,(H,15,17).
What are the key properties of N-methyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzamide?
N-methyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzamide has a molecular weight of 352.39 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzamide is sourced from PubChem (CID 58579580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).