(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide

C21H25N3O4S — CID 118384268

IUPAC(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide
SMILESN#C/C(=C\c1ccc2cc(N3CCCCC3)ccc2c1)S(=O)(=O)NCC(O)CO
InChIInChI=1S/C21H25N3O4S/c22-13-21(29(27,28)23-14-20(26)15-25)11-16-4-5-18-12-19(7-6-17(18)10-16)24-8-2-1-3-9-24/h4-7,10-12,20,23,25-26H,1-3,8-9,14-15H2/b21-11+
InChIKeyAEKHKXRZUFTQSY-SRZZPIQSSA-N
MW415.52 g/mol
LogP1.97
Rot. Bonds7

About (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide

(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide (PubChem CID 118384268) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide
PubChem CID118384268
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide
SMILESN#C/C(=C\c1ccc2cc(N3CCCCC3)ccc2c1)S(=O)(=O)NCC(O)CO
InChIInChI=1S/C21H25N3O4S/c22-13-21(29(27,28)23-14-20(26)15-25)11-16-4-5-18-12-19(7-6-17(18)10-16)24-8-2-1-3-9-24/h4-7,10-12,20,23,25-26H,1-3,8-9,14-15H2/b21-11+
InChIKeyAEKHKXRZUFTQSY-SRZZPIQSSA-N
XLogP1.97
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.97
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-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide
CID 118949451
1-cyano-N-(2,3-dihydroxypropyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide
CID 123614616
1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfonamide
CID 123257873
(E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide
CID 122682483
(Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide
CID 118949850
(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-N-(2,3-dihydroxypropyl)-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide
CID 123814274
(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-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide
CID 123858773
(2E)-6,7,8-trihydroxy-3-oxo-2-[(6-piperidin-1-ylnaphthalen-2-yl)methylidene]octanenitrile
CID 166480533
(E)-1-cyano-N-(2-ethoxyethyl)-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]ethenesulfonamide
CID 139372590
(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 (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide?
The IUPAC name of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide (CID 118384268) is (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide is N#C/C(=C\c1ccc2cc(N3CCCCC3)ccc2c1)S(=O)(=O)NCC(O)CO.
What is the InChIKey of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide?
The InChIKey is AEKHKXRZUFTQSY-SRZZPIQSSA-N. The full InChI is InChI=1S/C21H25N3O4S/c22-13-21(29(27,28)23-14-20(26)15-25)11-16-4-5-18-12-19(7-6-17(18)10-16)24-8-2-1-3-9-24/h4-7,10-12,20,23,25-26H,1-3,8-9,14-15H2/b21-11+.
What are the key properties of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide?
(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide has a molecular weight of 415.52 g/mol, XLogP of 1.97, 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-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide is sourced from PubChem (CID 118384268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).