(E)-1-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[6-(dipropylamino)naphthalen-2-yl]ethenesulfonamide

C25H33N3O6S — CID 166874188

IUPAC(E)-1-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[6-(dipropylamino)naphthalen-2-yl]ethenesulfonamide
SMILESCCCN(CCC)c1ccc2cc(/C=C(\C#N)S(=O)(=O)N[C@H]3CO[C@H](CO)[C@@H](O)[C@@H]3O)ccc2c1
InChIInChI=1S/C25H33N3O6S/c1-3-9-28(10-4-2)20-8-7-18-11-17(5-6-19(18)13-20)12-21(14-26)35(32,33)27-22-16-34-23(15-29)25(31)24(22)30/h5-8,11-13,22-25,27,29-31H,3-4,9-10,15-16H2,1-2H3/b21-12+/t22-,23+,24+,25+/m0/s1
InChIKeyWGHFMNNZOOAEKB-HKFAULQJSA-N
MW503.62 g/mol
LogP1.73
Rot. Bonds10

About (E)-1-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[6-(dipropylamino)naphthalen-2-yl]ethenesulfonamide

(E)-1-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[6-(dipropylamino)naphthalen-2-yl]ethenesulfonamide (PubChem CID 166874188) has the molecular formula C25H33N3O6S and a molecular weight of 503.62 g/mol. Its IUPAC name is (E)-1-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[6-(dipropylamino)naphthalen-2-yl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[6-(dipropylamino)naphthalen-2-yl]ethenesulfonamide
PubChem CID166874188
Molecular FormulaC25H33N3O6S
Molecular Weight503.62 g/mol
Exact Mass503.21
IUPAC Name(E)-1-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[6-(dipropylamino)naphthalen-2-yl]ethenesulfonamide
SMILESCCCN(CCC)c1ccc2cc(/C=C(\C#N)S(=O)(=O)N[C@H]3CO[C@H](CO)[C@@H](O)[C@@H]3O)ccc2c1
InChIInChI=1S/C25H33N3O6S/c1-3-9-28(10-4-2)20-8-7-18-11-17(5-6-19(18)13-20)12-21(14-26)35(32,33)27-22-16-34-23(15-29)25(31)24(22)30/h5-8,11-13,22-25,27,29-31H,3-4,9-10,15-16H2,1-2H3/b21-12+/t22-,23+,24+,25+/m0/s1
InChIKeyWGHFMNNZOOAEKB-HKFAULQJSA-N
XLogP1.73
TPSA143.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[6-(dipropylamino)naphthalen-2-yl]ethenesulfonamide?
The IUPAC name of (E)-1-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[6-(dipropylamino)naphthalen-2-yl]ethenesulfonamide (CID 166874188) is (E)-1-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[6-(dipropylamino)naphthalen-2-yl]ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[6-(dipropylamino)naphthalen-2-yl]ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[6-(dipropylamino)naphthalen-2-yl]ethenesulfonamide is CCCN(CCC)c1ccc2cc(/C=C(\C#N)S(=O)(=O)N[C@H]3CO[C@H](CO)[C@@H](O)[C@@H]3O)ccc2c1.
What is the InChIKey of (E)-1-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[6-(dipropylamino)naphthalen-2-yl]ethenesulfonamide?
The InChIKey is WGHFMNNZOOAEKB-HKFAULQJSA-N. The full InChI is InChI=1S/C25H33N3O6S/c1-3-9-28(10-4-2)20-8-7-18-11-17(5-6-19(18)13-20)12-21(14-26)35(32,33)27-22-16-34-23(15-29)25(31)24(22)30/h5-8,11-13,22-25,27,29-31H,3-4,9-10,15-16H2,1-2H3/b21-12+/t22-,23+,24+,25+/m0/s1.
What are the key properties of (E)-1-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[6-(dipropylamino)naphthalen-2-yl]ethenesulfonamide?
(E)-1-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[6-(dipropylamino)naphthalen-2-yl]ethenesulfonamide has a molecular weight of 503.62 g/mol, XLogP of 1.73, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[6-(dipropylamino)naphthalen-2-yl]ethenesulfonamide is sourced from PubChem (CID 166874188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).