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

C17H12N2O6S2 — CID 4066845

IUPACN-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1ccco1
InChIInChI=1S/C17H12N2O6S2/c20-17(14-4-3-11-25-14)18-12-7-9-13(10-8-12)19-26(21,22)15-5-1-2-6-16(15)27(19,23)24/h1-11H,(H,18,20)
InChIKeyGHPJWCBZTHWCLX-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.43
Rot. Bonds3

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

N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]furan-2-carboxamide (PubChem CID 4066845) has the molecular formula C17H12N2O6S2 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]furan-2-carboxamide
PubChem CID4066845
Molecular FormulaC17H12N2O6S2
Molecular Weight404.43 g/mol
Exact Mass404.01
IUPAC NameN-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1ccco1
InChIInChI=1S/C17H12N2O6S2/c20-17(14-4-3-11-25-14)18-12-7-9-13(10-8-12)19-26(21,22)15-5-1-2-6-16(15)27(19,23)24/h1-11H,(H,18,20)
InChIKeyGHPJWCBZTHWCLX-UHFFFAOYSA-N
XLogP2.43
TPSA113.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(2-fluorophenyl)sulfamoyl]phenyl]furan-2-carboxamide
CID 4597423
Cambridge id 5798025
CID 744285
N-{4-[(2,6-dimethylmorpholin-4-yl)sulfonyl]phenyl}furan-2-carboxamide
CID 649025
N-((4-sulfamoylphenyl)carbamothioyl)furan-2-carboxamide
CID 1552993
N,N'-1,4-phenylenedi(2-furamide)
CID 565232
Furan-2-carboxylic acid [2,5-dimethoxy-4-(4-methoxy-benzenesulfonylamino)-phenyl]-amide
CID 648355
N-{4-[(Furan-2-ylmethyl)-sulfamoyl]-phenyl}-2-phenoxy-acetamide
CID 652012
N-[4-(2,3-dihydro-1H-indol-1-ylsulfonyl)phenyl]-2-furamide
CID 655792
N-[4-(1-azepanylsulfonyl)phenyl]-2-furamide
CID 671037
N-(4-anilinophenyl)-2-furamide
CID 870393
4-fluoro-N-(2-furoyl)-N-(4-methoxyphenyl)benzenesulfonamide
CID 993463
N-[4-[ethyl(phenyl)sulfamoyl]phenyl]furan-2-carboxamide
CID 1015406

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]furan-2-carboxamide (CID 4066845) is N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]furan-2-carboxamide is O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1ccco1.
What is the InChIKey of N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]furan-2-carboxamide?
The InChIKey is GHPJWCBZTHWCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O6S2/c20-17(14-4-3-11-25-14)18-12-7-9-13(10-8-12)19-26(21,22)15-5-1-2-6-16(15)27(19,23)24/h1-11H,(H,18,20).
What are the key properties of N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]furan-2-carboxamide?
N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]furan-2-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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]furan-2-carboxamide is sourced from PubChem (CID 4066845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).