N-[(3S,3aS,6R,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-cyanobenzenesulfonamide

C21H20N6O5S — CID 162810772

IUPACN-[(3S,3aS,6R,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-cyanobenzenesulfonamide
SMILESCOc1cccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)c2ccccc2C#N)c1
InChIInChI=1S/C21H20N6O5S/c1-30-15-7-4-6-13(9-15)21-23-25-26-27(21)17-12-32-19-16(11-31-20(17)19)24-33(28,29)18-8-3-2-5-14(18)10-22/h2-9,16-17,19-20,24H,11-12H2,1H3/t16-,17+,19-,20+/m0/s1
InChIKeyZQDNRMLVMPDIDK-KVPLUYHFSA-N
MW468.50 g/mol
LogP0.91
Rot. Bonds6

About N-[(3S,3aS,6R,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-cyanobenzenesulfonamide

N-[(3S,3aS,6R,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-cyanobenzenesulfonamide (PubChem CID 162810772) has the molecular formula C21H20N6O5S and a molecular weight of 468.50 g/mol. Its IUPAC name is N-[(3S,3aS,6R,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,3aS,6R,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-cyanobenzenesulfonamide
PubChem CID162810772
Molecular FormulaC21H20N6O5S
Molecular Weight468.50 g/mol
Exact Mass468.12
IUPAC NameN-[(3S,3aS,6R,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-cyanobenzenesulfonamide
SMILESCOc1cccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)c2ccccc2C#N)c1
InChIInChI=1S/C21H20N6O5S/c1-30-15-7-4-6-13(9-15)21-23-25-26-27(21)17-12-32-19-16(11-31-20(17)19)24-33(28,29)18-8-3-2-5-14(18)10-22/h2-9,16-17,19-20,24H,11-12H2,1H3/t16-,17+,19-,20+/m0/s1
InChIKeyZQDNRMLVMPDIDK-KVPLUYHFSA-N
XLogP0.91
TPSA141.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[(3S,3aS,6R,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-cyanobenzenesulfonamide with MolForge

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Related Compounds

N-[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-cyanobenzenesulfonamide
CID 11886127
N-[(3S,3aR,6S,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]naphthalene-2-sulfonamide
CID 11887301
2-cyano-N-[6-[5-(3-morpholin-4-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]benzenesulfonamide
CID 73132348
N-[(3S,3aR,6S,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]benzamide
CID 11887281
1-[(3S,3aR,6S,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
CID 40587815
1-[6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 73135082
N-[(3R,3aR,6S,6aS)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzenesulfonamide
CID 163168002
4-methoxy-N-[6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]benzamide
CID 73134395
2-[[(3R,3aR,6R,6aR)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
CID 162837849
N-[(3R,3aR,6S,6aS)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 162916089
N-[(3S,3aR,6S,6aR)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-phenylmethanesulfonamide
CID 11886166
N-[(3R,3aR,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-cyanobenzenesulfonamide
CID 162810816

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aS,6R,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-cyanobenzenesulfonamide?
The IUPAC name of N-[(3S,3aS,6R,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-cyanobenzenesulfonamide (CID 162810772) is N-[(3S,3aS,6R,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-cyanobenzenesulfonamide.
What is the SMILES notation for N-[(3S,3aS,6R,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-cyanobenzenesulfonamide?
The canonical SMILES for N-[(3S,3aS,6R,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-cyanobenzenesulfonamide is COc1cccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)c2ccccc2C#N)c1.
What is the InChIKey of N-[(3S,3aS,6R,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-cyanobenzenesulfonamide?
The InChIKey is ZQDNRMLVMPDIDK-KVPLUYHFSA-N. The full InChI is InChI=1S/C21H20N6O5S/c1-30-15-7-4-6-13(9-15)21-23-25-26-27(21)17-12-32-19-16(11-31-20(17)19)24-33(28,29)18-8-3-2-5-14(18)10-22/h2-9,16-17,19-20,24H,11-12H2,1H3/t16-,17+,19-,20+/m0/s1.
What are the key properties of N-[(3S,3aS,6R,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-cyanobenzenesulfonamide?
N-[(3S,3aS,6R,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-cyanobenzenesulfonamide has a molecular weight of 468.50 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aS,6R,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-cyanobenzenesulfonamide is sourced from PubChem (CID 162810772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).