1-cyano-N-(2,3-dihydroxypropyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide

C21H25N3O5S — CID 123858773

IUPAC1-cyano-N-(2,3-dihydroxypropyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide
SMILESCC(=C(C#N)S(=O)(=O)NCC(O)CO)c1ccc2cc(N3CCOCC3)ccc2c1
InChIInChI=1S/C21H25N3O5S/c1-15(21(12-22)30(27,28)23-13-20(26)14-25)16-2-3-18-11-19(5-4-17(18)10-16)24-6-8-29-9-7-24/h2-5,10-11,20,23,25-26H,6-9,13-14H2,1H3
InChIKeyTZRXWEHXNBELMA-UHFFFAOYSA-N
MW431.51 g/mol
LogP1.20
Rot. Bonds7

About 1-cyano-N-(2,3-dihydroxypropyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide

1-cyano-N-(2,3-dihydroxypropyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide (PubChem CID 123858773) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-cyano-N-(2,3-dihydroxypropyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide.

Molecular Properties

Compound Name1-cyano-N-(2,3-dihydroxypropyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide
PubChem CID123858773
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name1-cyano-N-(2,3-dihydroxypropyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide
SMILESCC(=C(C#N)S(=O)(=O)NCC(O)CO)c1ccc2cc(N3CCOCC3)ccc2c1
InChIInChI=1S/C21H25N3O5S/c1-15(21(12-22)30(27,28)23-13-20(26)14-25)16-2-3-18-11-19(5-4-17(18)10-16)24-6-8-29-9-7-24/h2-5,10-11,20,23,25-26H,6-9,13-14H2,1H3
InChIKeyTZRXWEHXNBELMA-UHFFFAOYSA-N
XLogP1.20
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide
CID 118949850
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
1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfonamide
CID 123257873
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-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide
CID 122682848
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide
CID 118400939
1-cyano-N-(2,3-dihydroxypropyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide
CID 123614616
(E)-1-cyano-2-[4-(diethylamino)phenyl]-N-(2-hydroxybutyl)prop-1-ene-1-sulfonamide;(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[4-(4-methylpiperazin-1-yl)phenyl]prop-1-ene-1-sulfonamide;(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-(2-hydroxybutyl)prop-1-ene-1-sulfonamide;(E)-1-cyano-2-[4-(dipropylamino)phenyl]-N-(2-hydroxybutyl)prop-1-ene-1-sulfonamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[4-(2-morpholin-4-ylethylamino)phenyl]prop-1-ene-1-sulfonamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-(4-morpholin-4-ylphenyl)prop-1-ene-1-sulfonamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)prop-1-ene-1-sulfonamide
CID 162105742
(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide
CID 118401170
(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-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

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(2,3-dihydroxypropyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide?
The IUPAC name of 1-cyano-N-(2,3-dihydroxypropyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide (CID 123858773) is 1-cyano-N-(2,3-dihydroxypropyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide.
What is the SMILES notation for 1-cyano-N-(2,3-dihydroxypropyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide?
The canonical SMILES for 1-cyano-N-(2,3-dihydroxypropyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide is CC(=C(C#N)S(=O)(=O)NCC(O)CO)c1ccc2cc(N3CCOCC3)ccc2c1.
What is the InChIKey of 1-cyano-N-(2,3-dihydroxypropyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide?
The InChIKey is TZRXWEHXNBELMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-15(21(12-22)30(27,28)23-13-20(26)14-25)16-2-3-18-11-19(5-4-17(18)10-16)24-6-8-29-9-7-24/h2-5,10-11,20,23,25-26H,6-9,13-14H2,1H3.
What are the key properties of 1-cyano-N-(2,3-dihydroxypropyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide?
1-cyano-N-(2,3-dihydroxypropyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide has a molecular weight of 431.51 g/mol, XLogP of 1.20, 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-(6-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide is sourced from PubChem (CID 123858773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).