1-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide

C22H33N3O4S — CID 123427840

IUPAC1-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide
SMILESCC(C)(CCOC(C)(C)C)NS(=O)(=O)C(C#N)=Cc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H33N3O4S/c1-21(2,3)29-13-10-22(4,5)24-30(26,27)20(17-23)16-18-6-8-19(9-7-18)25-11-14-28-15-12-25/h6-9,16,24H,10-15H2,1-5H3
InChIKeyLCEBNIWNQIRRPC-UHFFFAOYSA-N
MW435.59 g/mol
LogP3.29
Rot. Bonds8

About 1-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide

1-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide (PubChem CID 123427840) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is 1-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide.

Molecular Properties

Compound Name1-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide
PubChem CID123427840
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC Name1-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide
SMILESCC(C)(CCOC(C)(C)C)NS(=O)(=O)C(C#N)=Cc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H33N3O4S/c1-21(2,3)29-13-10-22(4,5)24-30(26,27)20(17-23)16-18-6-8-19(9-7-18)25-11-14-28-15-12-25/h6-9,16,24H,10-15H2,1-5H3
InChIKeyLCEBNIWNQIRRPC-UHFFFAOYSA-N
XLogP3.29
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfonamide
CID 123257873
(E)-1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide
CID 144927872
(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
2-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
CID 123851126
1-cyano-N-(2,3-dihydroxypropyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide
CID 123614616
(E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide
CID 122682483
(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)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7824488
ethyl (E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 764048
(E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 144927693
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7939516
2-cyano-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
CID 123571313

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide?
The IUPAC name of 1-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide (CID 123427840) is 1-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide.
What is the SMILES notation for 1-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide?
The canonical SMILES for 1-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide is CC(C)(CCOC(C)(C)C)NS(=O)(=O)C(C#N)=Cc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 1-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide?
The InChIKey is LCEBNIWNQIRRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-21(2,3)29-13-10-22(4,5)24-30(26,27)20(17-23)16-18-6-8-19(9-7-18)25-11-14-28-15-12-25/h6-9,16,24H,10-15H2,1-5H3.
What are the key properties of 1-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide?
1-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide has a molecular weight of 435.59 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide is sourced from PubChem (CID 123427840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).