(E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide

C23H30N4O4S — CID 122682489

IUPAC(E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide
SMILESCCC(O)CNS(=O)(=O)/C(C#N)=C/c1ccc2cc(NCCN3CCOCC3)ccc2c1
InChIInChI=1S/C23H30N4O4S/c1-2-22(28)17-26-32(29,30)23(16-24)14-18-3-4-20-15-21(6-5-19(20)13-18)25-7-8-27-9-11-31-12-10-27/h3-6,13-15,22,25-26,28H,2,7-12,17H2,1H3/b23-14+
InChIKeyMYTWCQCDXNDJRX-OEAKJJBVSA-N
MW458.58 g/mol
LogP2.14
Rot. Bonds10

About (E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide

(E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide (PubChem CID 122682489) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is (E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide
PubChem CID122682489
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name(E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide
SMILESCCC(O)CNS(=O)(=O)/C(C#N)=C/c1ccc2cc(NCCN3CCOCC3)ccc2c1
InChIInChI=1S/C23H30N4O4S/c1-2-22(28)17-26-32(29,30)23(16-24)14-18-3-4-20-15-21(6-5-19(20)13-18)25-7-8-27-9-11-31-12-10-27/h3-6,13-15,22,25-26,28H,2,7-12,17H2,1H3/b23-14+
InChIKeyMYTWCQCDXNDJRX-OEAKJJBVSA-N
XLogP2.14
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.14
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

(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
CID 158661075
(E)-1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide;(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)prop-2-enamide;(E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide;(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)prop-2-enamide;(E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide;(E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)prop-2-enamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide
CID 167545083
2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide
CID 123343494
(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
CID 161375331
(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-2-enamide;(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]prop-2-enamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]prop-2-enamide
CID 167710615
(E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide
CID 122682521
(E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide
CID 122682483
1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfonamide
CID 123257873
(E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile
CID 144927875
(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide
CID 122682676
(E)-1-cyano-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]-N-[[(3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide
CID 122683829
(E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide
CID 166874161

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide?
The IUPAC name of (E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide (CID 122682489) is (E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide is CCC(O)CNS(=O)(=O)/C(C#N)=C/c1ccc2cc(NCCN3CCOCC3)ccc2c1.
What is the InChIKey of (E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide?
The InChIKey is MYTWCQCDXNDJRX-OEAKJJBVSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-2-22(28)17-26-32(29,30)23(16-24)14-18-3-4-20-15-21(6-5-19(20)13-18)25-7-8-27-9-11-31-12-10-27/h3-6,13-15,22,25-26,28H,2,7-12,17H2,1H3/b23-14+.
What are the key properties of (E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide?
(E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide has a molecular weight of 458.58 g/mol, XLogP of 2.14, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide is sourced from PubChem (CID 122682489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).