N-[(R)-(4-cyanophenyl)-[(4S)-2-ethylsulfanyl-5-oxo-4-propan-2-yl-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide

C23H25N3O3S3 — CID 52921368

IUPACN-[(R)-(4-cyanophenyl)-[(4S)-2-ethylsulfanyl-5-oxo-4-propan-2-yl-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide
SMILESCCSC1=N[C@@](C(C)C)([C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccc(C#N)cc2)C(=O)S1
InChIInChI=1S/C23H25N3O3S3/c1-5-30-22-25-23(15(2)3,21(27)31-22)20(18-10-8-17(14-24)9-11-18)26-32(28,29)19-12-6-16(4)7-13-19/h6-13,15,20,26H,5H2,1-4H3/t20-,23+/m1/s1
InChIKeyZTCIQEVKMWSPRZ-OFNKIYASSA-N
MW487.67 g/mol
LogP4.66
Rot. Bonds7

About N-[(R)-(4-cyanophenyl)-[(4S)-2-ethylsulfanyl-5-oxo-4-propan-2-yl-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide

N-[(R)-(4-cyanophenyl)-[(4S)-2-ethylsulfanyl-5-oxo-4-propan-2-yl-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 52921368) has the molecular formula C23H25N3O3S3 and a molecular weight of 487.67 g/mol. Its IUPAC name is N-[(R)-(4-cyanophenyl)-[(4S)-2-ethylsulfanyl-5-oxo-4-propan-2-yl-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(R)-(4-cyanophenyl)-[(4S)-2-ethylsulfanyl-5-oxo-4-propan-2-yl-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID52921368
Molecular FormulaC23H25N3O3S3
Molecular Weight487.67 g/mol
Exact Mass487.11
IUPAC NameN-[(R)-(4-cyanophenyl)-[(4S)-2-ethylsulfanyl-5-oxo-4-propan-2-yl-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide
SMILESCCSC1=N[C@@](C(C)C)([C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccc(C#N)cc2)C(=O)S1
InChIInChI=1S/C23H25N3O3S3/c1-5-30-22-25-23(15(2)3,21(27)31-22)20(18-10-8-17(14-24)9-11-18)26-32(28,29)19-12-6-16(4)7-13-19/h6-13,15,20,26H,5H2,1-4H3/t20-,23+/m1/s1
InChIKeyZTCIQEVKMWSPRZ-OFNKIYASSA-N
XLogP4.66
TPSA99.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(R)-(4-cyanophenyl)-[(4S)-2-ethylsulfanyl-5-oxo-4-propan-2-yl-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N'-(4-cyanophenyl)sulfonyl-4-methylbenzenesulfonohydrazide
CID 8500681
4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662739
N-[(S)-(4-bromophenyl)-[(4R)-5-oxo-2-phenyl-4-propan-2-yl-1,3-oxazol-4-yl]methyl]-4-methylbenzenesulfonamide
CID 139037997
4-cyano-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 47392283
4-cyano-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]benzenesulfonamide
CID 60602522
4-cyano-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 26540985
4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile
CID 71129166
4-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide
CID 61125319
4-cyano-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide
CID 8844547
4-cyano-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 113239018
4-methyl-N-[naphthalen-2-yl-[(4R)-5-oxo-2-phenyl-4-propan-2-yl-1,3-oxazol-4-yl]methyl]benzenesulfonamide
CID 102173782
2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate
CID 86074061

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(4-cyanophenyl)-[(4S)-2-ethylsulfanyl-5-oxo-4-propan-2-yl-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(R)-(4-cyanophenyl)-[(4S)-2-ethylsulfanyl-5-oxo-4-propan-2-yl-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide (CID 52921368) is N-[(R)-(4-cyanophenyl)-[(4S)-2-ethylsulfanyl-5-oxo-4-propan-2-yl-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(R)-(4-cyanophenyl)-[(4S)-2-ethylsulfanyl-5-oxo-4-propan-2-yl-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(R)-(4-cyanophenyl)-[(4S)-2-ethylsulfanyl-5-oxo-4-propan-2-yl-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide is CCSC1=N[C@@](C(C)C)([C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccc(C#N)cc2)C(=O)S1.
What is the InChIKey of N-[(R)-(4-cyanophenyl)-[(4S)-2-ethylsulfanyl-5-oxo-4-propan-2-yl-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is ZTCIQEVKMWSPRZ-OFNKIYASSA-N. The full InChI is InChI=1S/C23H25N3O3S3/c1-5-30-22-25-23(15(2)3,21(27)31-22)20(18-10-8-17(14-24)9-11-18)26-32(28,29)19-12-6-16(4)7-13-19/h6-13,15,20,26H,5H2,1-4H3/t20-,23+/m1/s1.
What are the key properties of N-[(R)-(4-cyanophenyl)-[(4S)-2-ethylsulfanyl-5-oxo-4-propan-2-yl-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide?
N-[(R)-(4-cyanophenyl)-[(4S)-2-ethylsulfanyl-5-oxo-4-propan-2-yl-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 487.67 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(4-cyanophenyl)-[(4S)-2-ethylsulfanyl-5-oxo-4-propan-2-yl-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 52921368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).