N-[(2,9-dioxo-3,3a,5,6,7,8,11,11a-octahydrofuro[2,3-c]oxecin-4-ylidene)amino]-4-methylbenzenesulfonamide

C18H22N2O6S — CID 146019904

IUPACN-[(2,9-dioxo-3,3a,5,6,7,8,11,11a-octahydrofuro[2,3-c]oxecin-4-ylidene)amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=C2CCCCC(=O)OCC3OC(=O)CC23)cc1
InChIInChI=1S/C18H22N2O6S/c1-12-6-8-13(9-7-12)27(23,24)20-19-15-4-2-3-5-17(21)25-11-16-14(15)10-18(22)26-16/h6-9,14,16,20H,2-5,10-11H2,1H3
InChIKeyNFHCDFMUMSIVHF-UHFFFAOYSA-N
MW394.45 g/mol
LogP1.68
Rot. Bonds3

About N-[(2,9-dioxo-3,3a,5,6,7,8,11,11a-octahydrofuro[2,3-c]oxecin-4-ylidene)amino]-4-methylbenzenesulfonamide

N-[(2,9-dioxo-3,3a,5,6,7,8,11,11a-octahydrofuro[2,3-c]oxecin-4-ylidene)amino]-4-methylbenzenesulfonamide (PubChem CID 146019904) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[(2,9-dioxo-3,3a,5,6,7,8,11,11a-octahydrofuro[2,3-c]oxecin-4-ylidene)amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2,9-dioxo-3,3a,5,6,7,8,11,11a-octahydrofuro[2,3-c]oxecin-4-ylidene)amino]-4-methylbenzenesulfonamide
PubChem CID146019904
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC NameN-[(2,9-dioxo-3,3a,5,6,7,8,11,11a-octahydrofuro[2,3-c]oxecin-4-ylidene)amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=C2CCCCC(=O)OCC3OC(=O)CC23)cc1
InChIInChI=1S/C18H22N2O6S/c1-12-6-8-13(9-7-12)27(23,24)20-19-15-4-2-3-5-17(21)25-11-16-14(15)10-18(22)26-16/h6-9,14,16,20H,2-5,10-11H2,1H3
InChIKeyNFHCDFMUMSIVHF-UHFFFAOYSA-N
XLogP1.68
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2,9-dioxo-3,3a,5,6,7,8,11,11a-octahydrofuro[2,3-c]oxecin-4-ylidene)amino]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[(E)-[(1R,7S)-2-bicyclo[5.1.0]octanylidene]amino]-4-methylbenzenesulfonamide
CID 6860198
N-[(E)-[(2R,3S)-2-ethyl-3-hydroxycyclohexylidene]amino]-4-methylbenzenesulfonamide
CID 91885680
N-[(E)-[(3S,3aR,9aR)-3-hydroxy-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-4-ylidene]amino]-4-methylbenzenesulfonamide
CID 11013551
N-[(E)-[2-[(dimethylamino)methyl]cyclododecylidene]amino]-4-methylbenzenesulfonamide
CID 5465869
4-methyl-N-[(E)-(3-methylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide
CID 6162685
4-methyl-N-[(Z)-[(1S,2R,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]amino]benzenesulfonamide
CID 98405958
4-methyl-N-[(Z)-[(1R,3R,6S,8S)-4-tricyclo[4.3.1.03,8]decanylidene]amino]benzenesulfonamide
CID 18389547
4-methyl-N-[(E)-[(1S,3R,6S,8S)-4-tricyclo[4.3.1.03,8]decanylidene]amino]benzenesulfonamide
CID 124772488
N-[(Z)-[(3S,5S,8S,9S,10S,13R,14R)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide
CID 11886977
N-[(E)-[(2S)-2-(2-cyanoethyl)cyclododecylidene]amino]-4-methylbenzenesulfonamide
CID 7195676
N-[(Z)-2-bicyclo[2.2.1]heptanylideneamino]-4-methylbenzenesulfonamide
CID 5465867
N-[(E)-2-bicyclo[2.2.1]heptanylideneamino]-4-methylbenzenesulfonamide
CID 5468231

Frequently Asked Questions

What is the IUPAC name of N-[(2,9-dioxo-3,3a,5,6,7,8,11,11a-octahydrofuro[2,3-c]oxecin-4-ylidene)amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2,9-dioxo-3,3a,5,6,7,8,11,11a-octahydrofuro[2,3-c]oxecin-4-ylidene)amino]-4-methylbenzenesulfonamide (CID 146019904) is N-[(2,9-dioxo-3,3a,5,6,7,8,11,11a-octahydrofuro[2,3-c]oxecin-4-ylidene)amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2,9-dioxo-3,3a,5,6,7,8,11,11a-octahydrofuro[2,3-c]oxecin-4-ylidene)amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2,9-dioxo-3,3a,5,6,7,8,11,11a-octahydrofuro[2,3-c]oxecin-4-ylidene)amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NN=C2CCCCC(=O)OCC3OC(=O)CC23)cc1.
What is the InChIKey of N-[(2,9-dioxo-3,3a,5,6,7,8,11,11a-octahydrofuro[2,3-c]oxecin-4-ylidene)amino]-4-methylbenzenesulfonamide?
The InChIKey is NFHCDFMUMSIVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-12-6-8-13(9-7-12)27(23,24)20-19-15-4-2-3-5-17(21)25-11-16-14(15)10-18(22)26-16/h6-9,14,16,20H,2-5,10-11H2,1H3.
What are the key properties of N-[(2,9-dioxo-3,3a,5,6,7,8,11,11a-octahydrofuro[2,3-c]oxecin-4-ylidene)amino]-4-methylbenzenesulfonamide?
N-[(2,9-dioxo-3,3a,5,6,7,8,11,11a-octahydrofuro[2,3-c]oxecin-4-ylidene)amino]-4-methylbenzenesulfonamide has a molecular weight of 394.45 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,9-dioxo-3,3a,5,6,7,8,11,11a-octahydrofuro[2,3-c]oxecin-4-ylidene)amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 146019904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).