(E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide

C18H25N3O3S — CID 122682483

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

About (E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide

(E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide (PubChem CID 122682483) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is (E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide
PubChem CID122682483
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name(E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide
SMILESCCC(O)CNS(=O)(=O)/C(C#N)=C/c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C18H25N3O3S/c1-2-17(22)14-20-25(23,24)18(13-19)12-15-6-8-16(9-7-15)21-10-4-3-5-11-21/h6-9,12,17,20,22H,2-5,10-11,14H2,1H3/b18-12+
InChIKeyCALVFXCWIOOGEJ-LDADJPATSA-N
XLogP2.23
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

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
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-N-(2-hydroxybutyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide
CID 122682489
(E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide
CID 122682521
(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-piperidin-1-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide
CID 153371587
(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-(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
(E)-1-cyano-2-(4-morpholin-4-ylphenyl)-N-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]ethenesulfonamide
CID 153371577
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide?
The IUPAC name of (E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide (CID 122682483) is (E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide is CCC(O)CNS(=O)(=O)/C(C#N)=C/c1ccc(N2CCCCC2)cc1.
What is the InChIKey of (E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide?
The InChIKey is CALVFXCWIOOGEJ-LDADJPATSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-2-17(22)14-20-25(23,24)18(13-19)12-15-6-8-16(9-7-15)21-10-4-3-5-11-21/h6-9,12,17,20,22H,2-5,10-11,14H2,1H3/b18-12+.
What are the key properties of (E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide?
(E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide has a molecular weight of 363.48 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide is sourced from PubChem (CID 122682483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).