N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyrimidine-4-carboxamide

C17H12N4O5S2 — CID 46853682

IUPACN-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1ccncn1
InChIInChI=1S/C17H12N4O5S2/c22-17(14-9-10-18-11-19-14)20-12-5-7-13(8-6-12)21-27(23,24)15-3-1-2-4-16(15)28(21,25)26/h1-11H,(H,20,22)
InChIKeyUZVVAWXRKCKWPU-UHFFFAOYSA-N
MW416.44 g/mol
LogP1.63
Rot. Bonds3

About N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyrimidine-4-carboxamide

N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyrimidine-4-carboxamide (PubChem CID 46853682) has the molecular formula C17H12N4O5S2 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyrimidine-4-carboxamide
PubChem CID46853682
Molecular FormulaC17H12N4O5S2
Molecular Weight416.44 g/mol
Exact Mass416.02
IUPAC NameN-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1ccncn1
InChIInChI=1S/C17H12N4O5S2/c22-17(14-9-10-18-11-19-14)20-12-5-7-13(8-6-12)21-27(23,24)15-3-1-2-4-16(15)28(21,25)26/h1-11H,(H,20,22)
InChIKeyUZVVAWXRKCKWPU-UHFFFAOYSA-N
XLogP1.63
TPSA126.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(1,1,3,3-tetraoxo-1lambda6,3lambda6,2-benzodithiazol-2-yl)phenyl]pyridine-2-carboxamide
CID 46853681
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2147304
2-(2,5-dioxopyrrolidin-1-yl)-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}acetamide
CID 2147412
N-(4-(N-(2-chlorophenyl)sulfamoyl)phenyl)pyrimidine-4-carboxamide
CID 49865352
N-(4-(N-(2-chlorophenyl)-N-methylsulfamoyl)phenyl)pyrimidine-4-carboxamide
CID 49865399
6-(cyclohexylamino)-N-(4-sulfamoylphenyl)pyrimidine-4-carboxamide
CID 25182755
N-[2-fluoro-4-(1,1,3,3-tetraoxo-1lambda6,3lambda6,2-benzodithiazol-2-yl)phenyl]pyridine-2-carboxamide
CID 46853657
N-[4-(aminosulfonyl)phenyl]-6-[cyclohexyl(methyl)amino]pyrimidine-4-carboxamide
CID 25182768
2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)-N-(4-(N-(pyrimidin-2-yl)sulfamoyl)phenyl)acetamide
CID 16803789
N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-2-(1,1,3-trioxo-2,3-dihydro-1lambda6,2-benzothiazol-2-yl)acetamide
CID 18582783
N-(4-methylpyrimidin-2-yl)-4-(3-oxo-1,2-benzothiazol-2-yl)benzenesulfonamide
CID 471770
6-[cyclohexyl(methyl)amino]-N-{4-[(ethylamino)sulfonyl]phenyl}pyrimidine-4-carboxamide
CID 59446879

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyrimidine-4-carboxamide (CID 46853682) is N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyrimidine-4-carboxamide is O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1ccncn1.
What is the InChIKey of N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is UZVVAWXRKCKWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O5S2/c22-17(14-9-10-18-11-19-14)20-12-5-7-13(8-6-12)21-27(23,24)15-3-1-2-4-16(15)28(21,25)26/h1-11H,(H,20,22).
What are the key properties of N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyrimidine-4-carboxamide?
N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 46853682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).