(E)-1-cyano-N-(2-ethoxyethyl)-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]ethenesulfonamide

C22H28N4O3S — CID 139372590

IUPAC(E)-1-cyano-N-(2-ethoxyethyl)-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]ethenesulfonamide
SMILESCCOCCNS(=O)(=O)/C(C#N)=C/c1ccc2cc(N3CCN(C)CC3)ccc2c1
InChIInChI=1S/C22H28N4O3S/c1-3-29-13-8-24-30(27,28)22(17-23)15-18-4-5-20-16-21(7-6-19(20)14-18)26-11-9-25(2)10-12-26/h4-7,14-16,24H,3,8-13H2,1-2H3/b22-15+
InChIKeyALVNZWZPMCTZAQ-PXLXIMEGSA-N
MW428.56 g/mol
LogP2.41
Rot. Bonds8

About (E)-1-cyano-N-(2-ethoxyethyl)-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]ethenesulfonamide

(E)-1-cyano-N-(2-ethoxyethyl)-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]ethenesulfonamide (PubChem CID 139372590) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is (E)-1-cyano-N-(2-ethoxyethyl)-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-N-(2-ethoxyethyl)-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]ethenesulfonamide
PubChem CID139372590
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name(E)-1-cyano-N-(2-ethoxyethyl)-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]ethenesulfonamide
SMILESCCOCCNS(=O)(=O)/C(C#N)=C/c1ccc2cc(N3CCN(C)CC3)ccc2c1
InChIInChI=1S/C22H28N4O3S/c1-3-29-13-8-24-30(27,28)22(17-23)15-18-4-5-20-16-21(7-6-19(20)14-18)26-11-9-25(2)10-12-26/h4-7,14-16,24H,3,8-13H2,1-2H3/b22-15+
InChIKeyALVNZWZPMCTZAQ-PXLXIMEGSA-N
XLogP2.41
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-cyano-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]ethenesulfonamide
CID 146520217
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-2-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide
CID 153371587
(E)-1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-(2-methoxyethyl)ethenesulfonamide
CID 122682465
(E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 166480664
(E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide
CID 122682763
(E)-1-cyano-N-(2-methoxyethyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide
CID 122682733
(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide
CID 122682822
(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
(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-[6-(diethylamino)naphthalen-2-yl]-N-(2-methoxyethyl)ethenesulfonamide;(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-(2-methoxyethyl)prop-2-enamide;(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(2-methoxyethyl)prop-2-enamide;(E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]-N-(2-methoxyethyl)ethenesulfonamide;(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(2-methoxyethyl)prop-2-enamide;(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(2-methoxyethyl)prop-2-enamide;(E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-methoxyethyl)ethenesulfonamide;(E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(2-methoxyethyl)prop-2-enamide;(E)-2-cyano-3-[4-(dipropylamino)phenyl]-N-(2-methoxyethyl)prop-2-enamide;(E)-1-cyano-N-(2-methoxyethyl)-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-methoxyethyl)-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide;(E)-1-cyano-N-(2-methoxyethyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-methoxyethyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide;(E)-1-cyano-N-(2-methoxyethyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)ethenesulfonamide;(E)-2-cyano-N-(2-methoxyethyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(E)-1-cyano-N-(2-methoxyethyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide;(E)-2-cyano-N-(2-methoxyethyl)-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide
CID 160709966

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-N-(2-ethoxyethyl)-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]ethenesulfonamide?
The IUPAC name of (E)-1-cyano-N-(2-ethoxyethyl)-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]ethenesulfonamide (CID 139372590) is (E)-1-cyano-N-(2-ethoxyethyl)-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-N-(2-ethoxyethyl)-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-N-(2-ethoxyethyl)-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]ethenesulfonamide is CCOCCNS(=O)(=O)/C(C#N)=C/c1ccc2cc(N3CCN(C)CC3)ccc2c1.
What is the InChIKey of (E)-1-cyano-N-(2-ethoxyethyl)-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]ethenesulfonamide?
The InChIKey is ALVNZWZPMCTZAQ-PXLXIMEGSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-3-29-13-8-24-30(27,28)22(17-23)15-18-4-5-20-16-21(7-6-19(20)14-18)26-11-9-25(2)10-12-26/h4-7,14-16,24H,3,8-13H2,1-2H3/b22-15+.
What are the key properties of (E)-1-cyano-N-(2-ethoxyethyl)-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]ethenesulfonamide?
(E)-1-cyano-N-(2-ethoxyethyl)-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]ethenesulfonamide has a molecular weight of 428.56 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-N-(2-ethoxyethyl)-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]ethenesulfonamide is sourced from PubChem (CID 139372590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).