1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide

C24H29N3O8S — CID 123235429

IUPAC1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide
SMILESCC(=C(C#N)S(=O)(=O)NC1C(O)OC(CO)C(O)C1O)c1ccc2cc(N3CCOCC3)ccc2c1
InChIInChI=1S/C24H29N3O8S/c1-14(15-2-3-17-11-18(5-4-16(17)10-15)27-6-8-34-9-7-27)20(12-25)36(32,33)26-21-23(30)22(29)19(13-28)35-24(21)31/h2-5,10-11,19,21-24,26,28-31H,6-9,13H2,1H3
InChIKeyHEGKVYHBHKGMMF-UHFFFAOYSA-N
MW519.58 g/mol
LogP-0.35
Rot. Bonds6

About 1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide

1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide (PubChem CID 123235429) has the molecular formula C24H29N3O8S and a molecular weight of 519.58 g/mol. Its IUPAC name is 1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide.

Molecular Properties

Compound Name1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide
PubChem CID123235429
Molecular FormulaC24H29N3O8S
Molecular Weight519.58 g/mol
Exact Mass519.17
IUPAC Name1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide
SMILESCC(=C(C#N)S(=O)(=O)NC1C(O)OC(CO)C(O)C1O)c1ccc2cc(N3CCOCC3)ccc2c1
InChIInChI=1S/C24H29N3O8S/c1-14(15-2-3-17-11-18(5-4-16(17)10-15)27-6-8-34-9-7-27)20(12-25)36(32,33)26-21-23(30)22(29)19(13-28)35-24(21)31/h2-5,10-11,19,21-24,26,28-31H,6-9,13H2,1H3
InChIKeyHEGKVYHBHKGMMF-UHFFFAOYSA-N
XLogP-0.35
TPSA172.58 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 5-0.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide
CID 130375220
1-cyano-N-(2,3-dihydroxypropyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide
CID 123858773
(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide
CID 122683916
(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide
CID 118401183
(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide
CID 122683857
(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide
CID 122683003
(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide
CID 122682943
(E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
CID 145041353
(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]prop-1-ene-1-sulfonamide
CID 166874347
(Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide
CID 118949850
(E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide
CID 130375213
(E)-1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide
CID 122682642

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide?
The IUPAC name of 1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide (CID 123235429) is 1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide.
What is the SMILES notation for 1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide?
The canonical SMILES for 1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide is CC(=C(C#N)S(=O)(=O)NC1C(O)OC(CO)C(O)C1O)c1ccc2cc(N3CCOCC3)ccc2c1.
What is the InChIKey of 1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide?
The InChIKey is HEGKVYHBHKGMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O8S/c1-14(15-2-3-17-11-18(5-4-16(17)10-15)27-6-8-34-9-7-27)20(12-25)36(32,33)26-21-23(30)22(29)19(13-28)35-24(21)31/h2-5,10-11,19,21-24,26,28-31H,6-9,13H2,1H3.
What are the key properties of 1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide?
1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide has a molecular weight of 519.58 g/mol, XLogP of -0.35, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide is sourced from PubChem (CID 123235429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).