(E)-1-cyano-2-(4-morpholin-4-ylphenyl)-N-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]ethenesulfonamide

C20H27N3O8S — CID 153371577

IUPAC(E)-1-cyano-2-(4-morpholin-4-ylphenyl)-N-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]ethenesulfonamide
SMILESN#C/C(=C\c1ccc(N2CCOCC2)cc1)S(=O)(=O)NC[C@H]1OC(CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H27N3O8S/c21-10-15(9-13-1-3-14(4-2-13)23-5-7-30-8-6-23)32(28,29)22-11-16-18(25)20(27)19(26)17(12-24)31-16/h1-4,9,16-20,22,24-27H,5-8,11-12H2/b15-9+/t16-,17?,18-,19+,20+/m1/s1
InChIKeyOJCVUFBCHNGXRY-JITHOZEXSA-N
MW469.52 g/mol
LogP-1.85
Rot. Bonds7

About (E)-1-cyano-2-(4-morpholin-4-ylphenyl)-N-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]ethenesulfonamide

(E)-1-cyano-2-(4-morpholin-4-ylphenyl)-N-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]ethenesulfonamide (PubChem CID 153371577) has the molecular formula C20H27N3O8S and a molecular weight of 469.52 g/mol. Its IUPAC name is (E)-1-cyano-2-(4-morpholin-4-ylphenyl)-N-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-2-(4-morpholin-4-ylphenyl)-N-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]ethenesulfonamide
PubChem CID153371577
Molecular FormulaC20H27N3O8S
Molecular Weight469.52 g/mol
Exact Mass469.15
IUPAC Name(E)-1-cyano-2-(4-morpholin-4-ylphenyl)-N-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]ethenesulfonamide
SMILESN#C/C(=C\c1ccc(N2CCOCC2)cc1)S(=O)(=O)NC[C@H]1OC(CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H27N3O8S/c21-10-15(9-13-1-3-14(4-2-13)23-5-7-30-8-6-23)32(28,29)22-11-16-18(25)20(27)19(26)17(12-24)31-16/h1-4,9,16-20,22,24-27H,5-8,11-12H2/b15-9+/t16-,17?,18-,19+,20+/m1/s1
InChIKeyOJCVUFBCHNGXRY-JITHOZEXSA-N
XLogP-1.85
TPSA172.58 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 5-1.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(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
1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfonamide
CID 123257873
(E)-1-cyano-2-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide
CID 153371587
1-cyano-2-[4-(2-morpholin-4-ylethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
CID 123296126
(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide
CID 122682970
1-cyano-N-(2,3-dihydroxypropyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide
CID 123614616
1-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide
CID 123427840
(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
(E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide
CID 122682483
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-2-(4-morpholin-4-ylphenyl)-N-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]ethenesulfonamide?
The IUPAC name of (E)-1-cyano-2-(4-morpholin-4-ylphenyl)-N-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]ethenesulfonamide (CID 153371577) is (E)-1-cyano-2-(4-morpholin-4-ylphenyl)-N-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-2-(4-morpholin-4-ylphenyl)-N-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-2-(4-morpholin-4-ylphenyl)-N-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]ethenesulfonamide is N#C/C(=C\c1ccc(N2CCOCC2)cc1)S(=O)(=O)NC[C@H]1OC(CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (E)-1-cyano-2-(4-morpholin-4-ylphenyl)-N-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]ethenesulfonamide?
The InChIKey is OJCVUFBCHNGXRY-JITHOZEXSA-N. The full InChI is InChI=1S/C20H27N3O8S/c21-10-15(9-13-1-3-14(4-2-13)23-5-7-30-8-6-23)32(28,29)22-11-16-18(25)20(27)19(26)17(12-24)31-16/h1-4,9,16-20,22,24-27H,5-8,11-12H2/b15-9+/t16-,17?,18-,19+,20+/m1/s1.
What are the key properties of (E)-1-cyano-2-(4-morpholin-4-ylphenyl)-N-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]ethenesulfonamide?
(E)-1-cyano-2-(4-morpholin-4-ylphenyl)-N-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]ethenesulfonamide has a molecular weight of 469.52 g/mol, XLogP of -1.85, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-2-(4-morpholin-4-ylphenyl)-N-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 153371577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).