(E)-1-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-2-(6-morpholin-4-ylnaphthalen-2-yl)ethenesulfonamide

C28H34N6O7S — CID 122682560

IUPAC(E)-1-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-2-(6-morpholin-4-ylnaphthalen-2-yl)ethenesulfonamide
SMILESCO[C@H]1O[C@H](Cn2cc(CNS(=O)(=O)/C(C#N)=C/c3ccc4cc(N5CCOCC5)ccc4c3)nn2)[C@@H](O)[C@H](O)[C@H]1C
InChIInChI=1S/C28H34N6O7S/c1-18-26(35)27(36)25(41-28(18)39-2)17-34-16-22(31-32-34)15-30-42(37,38)24(14-29)12-19-3-4-21-13-23(6-5-20(21)11-19)33-7-9-40-10-8-33/h3-6,11-13,16,18,25-28,30,35-36H,7-10,15,17H2,1-2H3/b24-12+/t18-,25-,26-,27-,28+/m1/s1
InChIKeyVFDYJOVQPBXEME-WGGRYARSSA-N
MW598.68 g/mol
LogP0.98
Rot. Bonds9

About (E)-1-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-2-(6-morpholin-4-ylnaphthalen-2-yl)ethenesulfonamide

(E)-1-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-2-(6-morpholin-4-ylnaphthalen-2-yl)ethenesulfonamide (PubChem CID 122682560) has the molecular formula C28H34N6O7S and a molecular weight of 598.68 g/mol. Its IUPAC name is (E)-1-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-2-(6-morpholin-4-ylnaphthalen-2-yl)ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-2-(6-morpholin-4-ylnaphthalen-2-yl)ethenesulfonamide
PubChem CID122682560
Molecular FormulaC28H34N6O7S
Molecular Weight598.68 g/mol
Exact Mass598.22
IUPAC Name(E)-1-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-2-(6-morpholin-4-ylnaphthalen-2-yl)ethenesulfonamide
SMILESCO[C@H]1O[C@H](Cn2cc(CNS(=O)(=O)/C(C#N)=C/c3ccc4cc(N5CCOCC5)ccc4c3)nn2)[C@@H](O)[C@H](O)[C@H]1C
InChIInChI=1S/C28H34N6O7S/c1-18-26(35)27(36)25(41-28(18)39-2)17-34-16-22(31-32-34)15-30-42(37,38)24(14-29)12-19-3-4-21-13-23(6-5-20(21)11-19)33-7-9-40-10-8-33/h3-6,11-13,16,18,25-28,30,35-36H,7-10,15,17H2,1-2H3/b24-12+/t18-,25-,26-,27-,28+/m1/s1
InChIKeyVFDYJOVQPBXEME-WGGRYARSSA-N
XLogP0.98
TPSA172.06 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.68
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (E)-1-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-2-(6-morpholin-4-ylnaphthalen-2-yl)ethenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-2-(6-morpholin-4-ylnaphthalen-2-yl)ethenesulfonamide?
The IUPAC name of (E)-1-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-2-(6-morpholin-4-ylnaphthalen-2-yl)ethenesulfonamide (CID 122682560) is (E)-1-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-2-(6-morpholin-4-ylnaphthalen-2-yl)ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-2-(6-morpholin-4-ylnaphthalen-2-yl)ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-2-(6-morpholin-4-ylnaphthalen-2-yl)ethenesulfonamide is CO[C@H]1O[C@H](Cn2cc(CNS(=O)(=O)/C(C#N)=C/c3ccc4cc(N5CCOCC5)ccc4c3)nn2)[C@@H](O)[C@H](O)[C@H]1C.
What is the InChIKey of (E)-1-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-2-(6-morpholin-4-ylnaphthalen-2-yl)ethenesulfonamide?
The InChIKey is VFDYJOVQPBXEME-WGGRYARSSA-N. The full InChI is InChI=1S/C28H34N6O7S/c1-18-26(35)27(36)25(41-28(18)39-2)17-34-16-22(31-32-34)15-30-42(37,38)24(14-29)12-19-3-4-21-13-23(6-5-20(21)11-19)33-7-9-40-10-8-33/h3-6,11-13,16,18,25-28,30,35-36H,7-10,15,17H2,1-2H3/b24-12+/t18-,25-,26-,27-,28+/m1/s1.
What are the key properties of (E)-1-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-2-(6-morpholin-4-ylnaphthalen-2-yl)ethenesulfonamide?
(E)-1-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-2-(6-morpholin-4-ylnaphthalen-2-yl)ethenesulfonamide has a molecular weight of 598.68 g/mol, XLogP of 0.98, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-2-(6-morpholin-4-ylnaphthalen-2-yl)ethenesulfonamide is sourced from PubChem (CID 122682560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).