N-[(1R)-1-(4-cyanophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide

C19H18N2O3S — CID 102434394

IUPACN-[(1R)-1-(4-cyanophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
SMILESC=C(C(C)=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C19H18N2O3S/c1-13-4-10-18(11-5-13)25(23,24)21-19(14(2)15(3)22)17-8-6-16(12-20)7-9-17/h4-11,19,21H,2H2,1,3H3/t19-/m0/s1
InChIKeyYMEDVIUTGPTIIT-IBGZPJMESA-N
MW354.43 g/mol
LogP3.03
Rot. Bonds6

About N-[(1R)-1-(4-cyanophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide

N-[(1R)-1-(4-cyanophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide (PubChem CID 102434394) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is N-[(1R)-1-(4-cyanophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-cyanophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
PubChem CID102434394
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC NameN-[(1R)-1-(4-cyanophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
SMILESC=C(C(C)=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C19H18N2O3S/c1-13-4-10-18(11-5-13)25(23,24)21-19(14(2)15(3)22)17-8-6-16(12-20)7-9-17/h4-11,19,21H,2H2,1,3H3/t19-/m0/s1
InChIKeyYMEDVIUTGPTIIT-IBGZPJMESA-N
XLogP3.03
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-(4-cyanophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide 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

N-(6,6-dimethyl-5-oxo-1-phenylheptan-3-yl)-4-methylbenzenesulfonamide
CID 6636276
N-[1-(4-fluorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide
CID 135007331
Benzenesulfonamide, N-(2-cyano-1-phenyl-2-propenyl)-4-methyl-
CID 11130767
4-Methyl-N-(2-oxo-1-phenylpropyl)benzenesulfonamide
CID 14438198
N-[(3S)-6,6-dimethyl-5-oxo-1-phenylheptan-3-yl]-4-methylbenzenesulfonamide
CID 16758581
N-[(1R)-1-(3-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
CID 11462157
N-[(4-fluorophenyl)-(5-oxocyclopenten-1-yl)methyl]-4-methylbenzenesulfonamide
CID 23584814
N-[(1S)-1-(4-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
CID 23624621
N-[(1S)-1-(4-fluorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide
CID 24773064
N-[(1R)-1-(4-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
CID 102325744
N-[(1S)-1-(3-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
CID 102465467
N-[(1S)-1-(4-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide
CID 102465474

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-cyanophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R)-1-(4-cyanophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide (CID 102434394) is N-[(1R)-1-(4-cyanophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(4-cyanophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(4-cyanophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide is C=C(C(C)=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(C#N)cc1.
What is the InChIKey of N-[(1R)-1-(4-cyanophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide?
The InChIKey is YMEDVIUTGPTIIT-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-13-4-10-18(11-5-13)25(23,24)21-19(14(2)15(3)22)17-8-6-16(12-20)7-9-17/h4-11,19,21H,2H2,1,3H3/t19-/m0/s1.
What are the key properties of N-[(1R)-1-(4-cyanophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide?
N-[(1R)-1-(4-cyanophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide has a molecular weight of 354.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-cyanophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102434394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).