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

C22H27N3O4S — CID 118949850

IUPAC(Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide
SMILESC/C(=C(\C#N)S(=O)(=O)NCC(O)CO)c1ccc2cc(N3CCCCC3)ccc2c1
InChIInChI=1S/C22H27N3O4S/c1-16(22(13-23)30(28,29)24-14-21(27)15-26)17-5-6-19-12-20(8-7-18(19)11-17)25-9-3-2-4-10-25/h5-8,11-12,21,24,26-27H,2-4,9-10,14-15H2,1H3/b22-16-
InChIKeyACYGJNAHZYKGOT-JWGURIENSA-N
MW429.54 g/mol
LogP2.36
Rot. Bonds7

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

(Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide (PubChem CID 118949850) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is (Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide.

Molecular Properties

Compound Name(Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide
PubChem CID118949850
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name(Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide
SMILESC/C(=C(\C#N)S(=O)(=O)NCC(O)CO)c1ccc2cc(N3CCCCC3)ccc2c1
InChIInChI=1S/C22H27N3O4S/c1-16(22(13-23)30(28,29)24-14-21(27)15-26)17-5-6-19-12-20(8-7-18(19)11-17)25-9-3-2-4-10-25/h5-8,11-12,21,24,26-27H,2-4,9-10,14-15H2,1H3/b22-16-
InChIKeyACYGJNAHZYKGOT-JWGURIENSA-N
XLogP2.36
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyano-N-(2,3-dihydroxypropyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide
CID 123858773
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
1-cyano-N-(2,3-dihydroxypropyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide
CID 123614616
(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)-1-cyano-N-(2-methoxyethyl)-2-(4-piperidin-1-ylphenyl)prop-1-ene-1-sulfonamide
CID 122682604
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-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide
CID 118401170
(E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide
CID 122682483
(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)-2-cyano-N-(2,3-dihydroxypropyl)-3-(8-pyrrolidin-1-ylnaphthalen-2-yl)but-2-enamide
CID 166480439
1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfonamide
CID 123257873

Frequently Asked Questions

What is the IUPAC name of (Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide?
The IUPAC name of (Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide (CID 118949850) is (Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide.
What is the SMILES notation for (Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide?
The canonical SMILES for (Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide is C/C(=C(\C#N)S(=O)(=O)NCC(O)CO)c1ccc2cc(N3CCCCC3)ccc2c1.
What is the InChIKey of (Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide?
The InChIKey is ACYGJNAHZYKGOT-JWGURIENSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-16(22(13-23)30(28,29)24-14-21(27)15-26)17-5-6-19-12-20(8-7-18(19)11-17)25-9-3-2-4-10-25/h5-8,11-12,21,24,26-27H,2-4,9-10,14-15H2,1H3/b22-16-.
What are the key properties of (Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide?
(Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide has a molecular weight of 429.54 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide is sourced from PubChem (CID 118949850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).