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

C16H21N3O4S — CID 118401029

IUPAC(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfinamide
SMILESN#C/C(=C\c1ccc(N2CCOCC2)cc1)S(=O)NCC(O)CO
InChIInChI=1S/C16H21N3O4S/c17-10-16(24(22)18-11-15(21)12-20)9-13-1-3-14(4-2-13)19-5-7-23-8-6-19/h1-4,9,15,18,20-21H,5-8,11-12H2/b16-9+
InChIKeyANNCLIONVKAEFE-CXUHLZMHSA-N
MW351.43 g/mol
LogP-0.01
Rot. Bonds7

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

(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfinamide (PubChem CID 118401029) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfinamide.

Molecular Properties

Compound Name(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfinamide
PubChem CID118401029
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfinamide
SMILESN#C/C(=C\c1ccc(N2CCOCC2)cc1)S(=O)NCC(O)CO
InChIInChI=1S/C16H21N3O4S/c17-10-16(24(22)18-11-15(21)12-20)9-13-1-3-14(4-2-13)19-5-7-23-8-6-19/h1-4,9,15,18,20-21H,5-8,11-12H2/b16-9+
InChIKeyANNCLIONVKAEFE-CXUHLZMHSA-N
XLogP-0.01
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-morpholin-4-ylphenyl)ethenesulfonamide
CID 123257873
1-cyano-N-(2,3-dihydroxypropyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide
CID 123614616
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 118401032
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide
CID 118400939
(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7824488
(E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide
CID 7939296
3-(4-morpholin-4-ylphenyl)-2-phenylprop-2-enenitrile
CID 892246
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 51109586
ethyl (E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 764048
butan-1-ol;(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane;propane
CID 145041551
(E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 122682464
1-cyano-N-(2,3-dihydroxypropyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide
CID 123858773

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfinamide?
The IUPAC name of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfinamide (CID 118401029) is (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfinamide.
What is the SMILES notation for (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfinamide?
The canonical SMILES for (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfinamide is N#C/C(=C\c1ccc(N2CCOCC2)cc1)S(=O)NCC(O)CO.
What is the InChIKey of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfinamide?
The InChIKey is ANNCLIONVKAEFE-CXUHLZMHSA-N. The full InChI is InChI=1S/C16H21N3O4S/c17-10-16(24(22)18-11-15(21)12-20)9-13-1-3-14(4-2-13)19-5-7-23-8-6-19/h1-4,9,15,18,20-21H,5-8,11-12H2/b16-9+.
What are the key properties of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfinamide?
(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfinamide has a molecular weight of 351.43 g/mol, XLogP of -0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfinamide is sourced from PubChem (CID 118401029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).