6-[(E)-4-amino-3-cyano-2-oxopent-3-enyl]sulfanyl-N-cyclohexyl-N-methylpyridine-3-sulfonamide

C18H24N4O3S2 — CID 16617457

IUPAC6-[(E)-4-amino-3-cyano-2-oxopent-3-enyl]sulfanyl-N-cyclohexyl-N-methylpyridine-3-sulfonamide
SMILESC/C(N)=C(/C#N)C(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1
InChIInChI=1S/C18H24N4O3S2/c1-13(20)16(10-19)17(23)12-26-18-9-8-15(11-21-18)27(24,25)22(2)14-6-4-3-5-7-14/h8-9,11,14H,3-7,12,20H2,1-2H3/b16-13+
InChIKeyXZEAPJMSQCWAAB-DTQAZKPQSA-N
MW408.55 g/mol
LogP2.45
Rot. Bonds7

About 6-[(E)-4-amino-3-cyano-2-oxopent-3-enyl]sulfanyl-N-cyclohexyl-N-methylpyridine-3-sulfonamide

6-[(E)-4-amino-3-cyano-2-oxopent-3-enyl]sulfanyl-N-cyclohexyl-N-methylpyridine-3-sulfonamide (PubChem CID 16617457) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 6-[(E)-4-amino-3-cyano-2-oxopent-3-enyl]sulfanyl-N-cyclohexyl-N-methylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[(E)-4-amino-3-cyano-2-oxopent-3-enyl]sulfanyl-N-cyclohexyl-N-methylpyridine-3-sulfonamide
PubChem CID16617457
Molecular FormulaC18H24N4O3S2
Molecular Weight408.55 g/mol
Exact Mass408.13
IUPAC Name6-[(E)-4-amino-3-cyano-2-oxopent-3-enyl]sulfanyl-N-cyclohexyl-N-methylpyridine-3-sulfonamide
SMILESC/C(N)=C(/C#N)C(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1
InChIInChI=1S/C18H24N4O3S2/c1-13(20)16(10-19)17(23)12-26-18-9-8-15(11-21-18)27(24,25)22(2)14-6-4-3-5-7-14/h8-9,11,14H,3-7,12,20H2,1-2H3/b16-13+
InChIKeyXZEAPJMSQCWAAB-DTQAZKPQSA-N
XLogP2.45
TPSA117.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[(E)-4-amino-3-cyano-2-oxopent-3-enyl]sulfanyl-N-cyclohexyl-N-methylpyridine-3-sulfonamide with MolForge

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Related Compounds

N-(2-cyanoethyl)-2-[[5-[cyclohexyl(methyl)sulfamoyl]-2-pyridinyl]sulfanyl]acetamide
CID 7774968
2-[[5-[cyclohexyl(methyl)sulfamoyl]-2-pyridinyl]sulfanyl]-N-propan-2-ylacetamide
CID 7774946
ethyl N-[2-[[5-[cyclohexyl(methyl)sulfamoyl]-2-pyridinyl]sulfanyl]acetyl]carbamate
CID 7774962
6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-N-cyclohexyl-N-methylpyridine-3-sulfonamide
CID 24530973
N-cyclohexyl-N-methyl-6-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylpyridine-3-sulfonamide
CID 7491214
2-[[5-[cyclohexyl(methyl)sulfamoyl]-2-pyridinyl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40681007
(E)-3-amino-2-(2-pyridin-2-ylsulfanylacetyl)but-2-enenitrile
CID 16619641
N-cyclohexyl-N-methyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-sulfonamide
CID 7778877
N-cyclohexyl-N-methyl-6-[2-(4-methylphenoxy)ethylsulfanyl]pyridine-3-sulfonamide
CID 7491182
N-cyclohexyl-6-(2-hydroxy-4-phenylbutyl)sulfanyl-N-methylpyridine-3-sulfonamide
CID 154861439
(2R)-N-carbamoyl-2-[[5-[cyclohexyl(methyl)sulfamoyl]-2-pyridinyl]sulfanyl]-3-methylbutanamide
CID 40938897
N-cyclohexyl-6-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-N-methylpyridine-3-sulfonamide
CID 45352232

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-4-amino-3-cyano-2-oxopent-3-enyl]sulfanyl-N-cyclohexyl-N-methylpyridine-3-sulfonamide?
The IUPAC name of 6-[(E)-4-amino-3-cyano-2-oxopent-3-enyl]sulfanyl-N-cyclohexyl-N-methylpyridine-3-sulfonamide (CID 16617457) is 6-[(E)-4-amino-3-cyano-2-oxopent-3-enyl]sulfanyl-N-cyclohexyl-N-methylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[(E)-4-amino-3-cyano-2-oxopent-3-enyl]sulfanyl-N-cyclohexyl-N-methylpyridine-3-sulfonamide?
The canonical SMILES for 6-[(E)-4-amino-3-cyano-2-oxopent-3-enyl]sulfanyl-N-cyclohexyl-N-methylpyridine-3-sulfonamide is C/C(N)=C(/C#N)C(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1.
What is the InChIKey of 6-[(E)-4-amino-3-cyano-2-oxopent-3-enyl]sulfanyl-N-cyclohexyl-N-methylpyridine-3-sulfonamide?
The InChIKey is XZEAPJMSQCWAAB-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H24N4O3S2/c1-13(20)16(10-19)17(23)12-26-18-9-8-15(11-21-18)27(24,25)22(2)14-6-4-3-5-7-14/h8-9,11,14H,3-7,12,20H2,1-2H3/b16-13+.
What are the key properties of 6-[(E)-4-amino-3-cyano-2-oxopent-3-enyl]sulfanyl-N-cyclohexyl-N-methylpyridine-3-sulfonamide?
6-[(E)-4-amino-3-cyano-2-oxopent-3-enyl]sulfanyl-N-cyclohexyl-N-methylpyridine-3-sulfonamide has a molecular weight of 408.55 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-4-amino-3-cyano-2-oxopent-3-enyl]sulfanyl-N-cyclohexyl-N-methylpyridine-3-sulfonamide is sourced from PubChem (CID 16617457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).