(E)-1-cyano-N-(2-methoxyethyl)-2-(4-piperidin-1-ylphenyl)prop-1-ene-1-sulfonamide

C18H25N3O3S — CID 122682604

IUPAC(E)-1-cyano-N-(2-methoxyethyl)-2-(4-piperidin-1-ylphenyl)prop-1-ene-1-sulfonamide
SMILESCOCCNS(=O)(=O)/C(C#N)=C(\C)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C18H25N3O3S/c1-15(18(14-19)25(22,23)20-10-13-24-2)16-6-8-17(9-7-16)21-11-4-3-5-12-21/h6-9,20H,3-5,10-13H2,1-2H3/b18-15+
InChIKeyDXNANZRCGFEZMH-OBGWFSINSA-N
MW363.48 g/mol
LogP2.50
Rot. Bonds7

About (E)-1-cyano-N-(2-methoxyethyl)-2-(4-piperidin-1-ylphenyl)prop-1-ene-1-sulfonamide

(E)-1-cyano-N-(2-methoxyethyl)-2-(4-piperidin-1-ylphenyl)prop-1-ene-1-sulfonamide (PubChem CID 122682604) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is (E)-1-cyano-N-(2-methoxyethyl)-2-(4-piperidin-1-ylphenyl)prop-1-ene-1-sulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-N-(2-methoxyethyl)-2-(4-piperidin-1-ylphenyl)prop-1-ene-1-sulfonamide
PubChem CID122682604
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name(E)-1-cyano-N-(2-methoxyethyl)-2-(4-piperidin-1-ylphenyl)prop-1-ene-1-sulfonamide
SMILESCOCCNS(=O)(=O)/C(C#N)=C(\C)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C18H25N3O3S/c1-15(18(14-19)25(22,23)20-10-13-24-2)16-6-8-17(9-7-16)21-11-4-3-5-12-21/h6-9,20H,3-5,10-13H2,1-2H3/b18-15+
InChIKeyDXNANZRCGFEZMH-OBGWFSINSA-N
XLogP2.50
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-N-(2-methoxyethyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide
CID 122682733
(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-[4-(diethylamino)phenyl]-N-(2-methoxyethyl)prop-1-ene-1-sulfonamide;(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-(2-methoxyethyl)prop-1-ene-1-sulfonamide;(E)-1-cyano-2-[4-(dipropylamino)phenyl]-N-(2-methoxyethyl)prop-1-ene-1-sulfonamide;(E)-2-cyano-N-(2-methoxyethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]but-2-enamide;(E)-2-cyano-N-(2-methoxyethyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide;(E)-2-cyano-N-(2-methoxyethyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide;(E)-1-cyano-N-(2-methoxyethyl)-2-(4-morpholin-4-ylphenyl)prop-1-ene-1-sulfonamide;(E)-1-cyano-N-(2-methoxyethyl)-2-(4-piperidin-1-ylphenyl)prop-1-ene-1-sulfonamide
CID 159370637
(E)-2-cyano-N-(2-methoxyethyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide
CID 122682589
(E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide
CID 122682763
(Z)-3-cyano-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-(6-piperidin-1-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide
CID 118384222
1-cyano-N-(2,3-dihydroxypropyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide
CID 123858773
2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-(4-piperidin-1-ylphenyl)but-2-enamide
CID 159309501
N-(2-methoxyethyl)-2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetamide
CID 47800835
N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956569
(E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]but-2-enamide;(E)-1-cyano-N-(2-methoxyethyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide;(E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]but-2-enamide;(E)-1-cyano-N-(2-methoxyethyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide;(E)-2-cyano-N-(2-methoxyethyl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide;(E)-1-cyano-N-(2-methoxyethyl)-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]prop-1-ene-1-sulfonamide;molecular hydrogen
CID 167575877
N-(2-methoxyethyl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50828031

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-N-(2-methoxyethyl)-2-(4-piperidin-1-ylphenyl)prop-1-ene-1-sulfonamide?
The IUPAC name of (E)-1-cyano-N-(2-methoxyethyl)-2-(4-piperidin-1-ylphenyl)prop-1-ene-1-sulfonamide (CID 122682604) is (E)-1-cyano-N-(2-methoxyethyl)-2-(4-piperidin-1-ylphenyl)prop-1-ene-1-sulfonamide.
What is the SMILES notation for (E)-1-cyano-N-(2-methoxyethyl)-2-(4-piperidin-1-ylphenyl)prop-1-ene-1-sulfonamide?
The canonical SMILES for (E)-1-cyano-N-(2-methoxyethyl)-2-(4-piperidin-1-ylphenyl)prop-1-ene-1-sulfonamide is COCCNS(=O)(=O)/C(C#N)=C(\C)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of (E)-1-cyano-N-(2-methoxyethyl)-2-(4-piperidin-1-ylphenyl)prop-1-ene-1-sulfonamide?
The InChIKey is DXNANZRCGFEZMH-OBGWFSINSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-15(18(14-19)25(22,23)20-10-13-24-2)16-6-8-17(9-7-16)21-11-4-3-5-12-21/h6-9,20H,3-5,10-13H2,1-2H3/b18-15+.
What are the key properties of (E)-1-cyano-N-(2-methoxyethyl)-2-(4-piperidin-1-ylphenyl)prop-1-ene-1-sulfonamide?
(E)-1-cyano-N-(2-methoxyethyl)-2-(4-piperidin-1-ylphenyl)prop-1-ene-1-sulfonamide has a molecular weight of 363.48 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-N-(2-methoxyethyl)-2-(4-piperidin-1-ylphenyl)prop-1-ene-1-sulfonamide is sourced from PubChem (CID 122682604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).