1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfonamide

C16H21N3O5S — CID 123257873

IUPAC1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfonamide
SMILESN#CC(=Cc1ccc(N2CCOCC2)cc1)S(=O)(=O)NCC(O)CO
InChIInChI=1S/C16H21N3O5S/c17-10-16(25(22,23)18-11-15(21)12-20)9-13-1-3-14(4-2-13)19-5-7-24-8-6-19/h1-4,9,15,18,20-21H,5-8,11-12H2
InChIKeyNOZUURLUMXEARH-UHFFFAOYSA-N
MW367.43 g/mol
LogP-0.34
Rot. Bonds7

About 1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfonamide

1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfonamide (PubChem CID 123257873) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfonamide.

Molecular Properties

Compound Name1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfonamide
PubChem CID123257873
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfonamide
SMILESN#CC(=Cc1ccc(N2CCOCC2)cc1)S(=O)(=O)NCC(O)CO
InChIInChI=1S/C16H21N3O5S/c17-10-16(25(22,23)18-11-15(21)12-20)9-13-1-3-14(4-2-13)19-5-7-24-8-6-19/h1-4,9,15,18,20-21H,5-8,11-12H2
InChIKeyNOZUURLUMXEARH-UHFFFAOYSA-N
XLogP-0.34
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

1-cyano-N-(2,3-dihydroxypropyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide
CID 123614616
1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide
CID 118949451
(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide
CID 118384268
(E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide
CID 122682483
(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
(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfinamide
CID 118401029
1-cyano-N-(2,3-dihydroxypropyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide
CID 123858773
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-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide
CID 118401170
1-cyano-N-(2,3-dihydroxypropyl)-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide
CID 123814274
(E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide
CID 122682489
(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-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfonamide?
The IUPAC name of 1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfonamide (CID 123257873) is 1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfonamide.
What is the SMILES notation for 1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfonamide?
The canonical SMILES for 1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfonamide is N#CC(=Cc1ccc(N2CCOCC2)cc1)S(=O)(=O)NCC(O)CO.
What is the InChIKey of 1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfonamide?
The InChIKey is NOZUURLUMXEARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c17-10-16(25(22,23)18-11-15(21)12-20)9-13-1-3-14(4-2-13)19-5-7-24-8-6-19/h1-4,9,15,18,20-21H,5-8,11-12H2.
What are the key properties of 1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfonamide?
1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfonamide has a molecular weight of 367.43 g/mol, XLogP of -0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfonamide is sourced from PubChem (CID 123257873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).