(E)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide

C18H22N4O3S — CID 55621168

IUPAC(E)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCNS(=O)(=O)c1ccc(/C=C/C(=O)NCc2ccc(N(C)C)nc2)cc1
InChIInChI=1S/C18H22N4O3S/c1-19-26(24,25)16-8-4-14(5-9-16)7-11-18(23)21-13-15-6-10-17(20-12-15)22(2)3/h4-12,19H,13H2,1-3H3,(H,21,23)/b11-7+
InChIKeyRBTYAPLLBHQSCF-YRNVUSSQSA-N
MW374.47 g/mol
LogP1.39
Rot. Bonds7

About (E)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide

(E)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 55621168) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is (E)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
PubChem CID55621168
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name(E)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCNS(=O)(=O)c1ccc(/C=C/C(=O)NCc2ccc(N(C)C)nc2)cc1
InChIInChI=1S/C18H22N4O3S/c1-19-26(24,25)16-8-4-14(5-9-16)7-11-18(23)21-13-15-6-10-17(20-12-15)22(2)3/h4-12,19H,13H2,1-3H3,(H,21,23)/b11-7+
InChIKeyRBTYAPLLBHQSCF-YRNVUSSQSA-N
XLogP1.39
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide
CID 55964932
(E)-N-[(4-chlorophenyl)methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 25296226
(E)-N-[(6-methoxynaphthalen-2-yl)methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 41287870
N-[(1-methylpyrazol-3-yl)methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 171138540
(E)-3-(4-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide
CID 115344050
3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]prop-2-enamide
CID 55964280
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(2-methoxyethylsulfamoyl)benzamide
CID 55620834
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-(methylamino)acetamide;dihydrochloride
CID 119850298
(E)-N-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 51305933
(E)-3-[4-(methylsulfamoyl)phenyl]-N-[(1-phenylcyclopropyl)methyl]prop-2-enamide
CID 30308521
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 26591286
3-amino-N-[[6-(dimethylamino)-3-pyridinyl]methyl]propanamide;dihydrochloride
CID 119850314

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide (CID 55621168) is (E)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide is CNS(=O)(=O)c1ccc(/C=C/C(=O)NCc2ccc(N(C)C)nc2)cc1.
What is the InChIKey of (E)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is RBTYAPLLBHQSCF-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-19-26(24,25)16-8-4-14(5-9-16)7-11-18(23)21-13-15-6-10-17(20-12-15)22(2)3/h4-12,19H,13H2,1-3H3,(H,21,23)/b11-7+.
What are the key properties of (E)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
(E)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 374.47 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 55621168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).