N-[4-[(2Z)-4-cyano-2-(furan-2-ylmethylidene)-5-oxofuran-3-yl]phenyl]butane-1-sulfonamide

C20H18N2O5S — CID 57495073

IUPACN-[4-[(2Z)-4-cyano-2-(furan-2-ylmethylidene)-5-oxofuran-3-yl]phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(C2=C(C#N)C(=O)O/C2=C\c2ccco2)cc1
InChIInChI=1S/C20H18N2O5S/c1-2-3-11-28(24,25)22-15-8-6-14(7-9-15)19-17(13-21)20(23)27-18(19)12-16-5-4-10-26-16/h4-10,12,22H,2-3,11H2,1H3/b18-12-
InChIKeyDESLCFKWTJEBGT-PDGQHHTCSA-N
MW398.44 g/mol
LogP3.70
Rot. Bonds7

About N-[4-[(2Z)-4-cyano-2-(furan-2-ylmethylidene)-5-oxofuran-3-yl]phenyl]butane-1-sulfonamide

N-[4-[(2Z)-4-cyano-2-(furan-2-ylmethylidene)-5-oxofuran-3-yl]phenyl]butane-1-sulfonamide (PubChem CID 57495073) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[4-[(2Z)-4-cyano-2-(furan-2-ylmethylidene)-5-oxofuran-3-yl]phenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[(2Z)-4-cyano-2-(furan-2-ylmethylidene)-5-oxofuran-3-yl]phenyl]butane-1-sulfonamide
PubChem CID57495073
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC NameN-[4-[(2Z)-4-cyano-2-(furan-2-ylmethylidene)-5-oxofuran-3-yl]phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(C2=C(C#N)C(=O)O/C2=C\c2ccco2)cc1
InChIInChI=1S/C20H18N2O5S/c1-2-3-11-28(24,25)22-15-8-6-14(7-9-15)19-17(13-21)20(23)27-18(19)12-16-5-4-10-26-16/h4-10,12,22H,2-3,11H2,1H3/b18-12-
InChIKeyDESLCFKWTJEBGT-PDGQHHTCSA-N
XLogP3.70
TPSA109.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2Z)-4-cyano-2-(furan-2-ylmethylidene)-5-oxofuran-3-yl]phenyl]butane-1-sulfonamide?
The IUPAC name of N-[4-[(2Z)-4-cyano-2-(furan-2-ylmethylidene)-5-oxofuran-3-yl]phenyl]butane-1-sulfonamide (CID 57495073) is N-[4-[(2Z)-4-cyano-2-(furan-2-ylmethylidene)-5-oxofuran-3-yl]phenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[4-[(2Z)-4-cyano-2-(furan-2-ylmethylidene)-5-oxofuran-3-yl]phenyl]butane-1-sulfonamide?
The canonical SMILES for N-[4-[(2Z)-4-cyano-2-(furan-2-ylmethylidene)-5-oxofuran-3-yl]phenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1ccc(C2=C(C#N)C(=O)O/C2=C\c2ccco2)cc1.
What is the InChIKey of N-[4-[(2Z)-4-cyano-2-(furan-2-ylmethylidene)-5-oxofuran-3-yl]phenyl]butane-1-sulfonamide?
The InChIKey is DESLCFKWTJEBGT-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-2-3-11-28(24,25)22-15-8-6-14(7-9-15)19-17(13-21)20(23)27-18(19)12-16-5-4-10-26-16/h4-10,12,22H,2-3,11H2,1H3/b18-12-.
What are the key properties of N-[4-[(2Z)-4-cyano-2-(furan-2-ylmethylidene)-5-oxofuran-3-yl]phenyl]butane-1-sulfonamide?
N-[4-[(2Z)-4-cyano-2-(furan-2-ylmethylidene)-5-oxofuran-3-yl]phenyl]butane-1-sulfonamide has a molecular weight of 398.44 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2Z)-4-cyano-2-(furan-2-ylmethylidene)-5-oxofuran-3-yl]phenyl]butane-1-sulfonamide is sourced from PubChem (CID 57495073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).