N,N-dimethyl-3-[2-(2-phenylethylimino)-1,3-thiazinane-3-carbonyl]benzenesulfonamide

C21H25N3O3S2 — CID 2574584

IUPACN,N-dimethyl-3-[2-(2-phenylethylimino)-1,3-thiazinane-3-carbonyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)N2CCCS/C2=N\CCc2ccccc2)c1
InChIInChI=1S/C21H25N3O3S2/c1-23(2)29(26,27)19-11-6-10-18(16-19)20(25)24-14-7-15-28-21(24)22-13-12-17-8-4-3-5-9-17/h3-6,8-11,16H,7,12-15H2,1-2H3/b22-21-
InChIKeyORZPWWYTKIYHNS-DQRAZIAOSA-N
MW431.58 g/mol
LogP3.11
Rot. Bonds6

About N,N-dimethyl-3-[2-(2-phenylethylimino)-1,3-thiazinane-3-carbonyl]benzenesulfonamide

N,N-dimethyl-3-[2-(2-phenylethylimino)-1,3-thiazinane-3-carbonyl]benzenesulfonamide (PubChem CID 2574584) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-(2-phenylethylimino)-1,3-thiazinane-3-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-(2-phenylethylimino)-1,3-thiazinane-3-carbonyl]benzenesulfonamide
PubChem CID2574584
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC NameN,N-dimethyl-3-[2-(2-phenylethylimino)-1,3-thiazinane-3-carbonyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)N2CCCS/C2=N\CCc2ccccc2)c1
InChIInChI=1S/C21H25N3O3S2/c1-23(2)29(26,27)19-11-6-10-18(16-19)20(25)24-14-7-15-28-21(24)22-13-12-17-8-4-3-5-9-17/h3-6,8-11,16H,7,12-15H2,1-2H3/b22-21-
InChIKeyORZPWWYTKIYHNS-DQRAZIAOSA-N
XLogP3.11
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethylbenzenesulfonamide
CID 17480588
N-benzyl-N-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063284
3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 27671245
3-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 55805326
3-[[(5R)-3-benzoyl-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
CID 7742194
N-cyclohexyl-N-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 43035629
3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 35810133
N,N-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]benzenesulfonamide
CID 8502446
3-[methyl(propan-2-yl)sulfamoyl]-N-(2-phenylethyl)benzamide
CID 26913083
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 7678486
3-(dimethylsulfamoyl)-N-(2-methyl-3-phenylpropyl)benzamide
CID 110355133
3-(2-ethylmorpholine-4-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 43070657

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-(2-phenylethylimino)-1,3-thiazinane-3-carbonyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[2-(2-phenylethylimino)-1,3-thiazinane-3-carbonyl]benzenesulfonamide (CID 2574584) is N,N-dimethyl-3-[2-(2-phenylethylimino)-1,3-thiazinane-3-carbonyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[2-(2-phenylethylimino)-1,3-thiazinane-3-carbonyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[2-(2-phenylethylimino)-1,3-thiazinane-3-carbonyl]benzenesulfonamide is CN(C)S(=O)(=O)c1cccc(C(=O)N2CCCS/C2=N\CCc2ccccc2)c1.
What is the InChIKey of N,N-dimethyl-3-[2-(2-phenylethylimino)-1,3-thiazinane-3-carbonyl]benzenesulfonamide?
The InChIKey is ORZPWWYTKIYHNS-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-23(2)29(26,27)19-11-6-10-18(16-19)20(25)24-14-7-15-28-21(24)22-13-12-17-8-4-3-5-9-17/h3-6,8-11,16H,7,12-15H2,1-2H3/b22-21-.
What are the key properties of N,N-dimethyl-3-[2-(2-phenylethylimino)-1,3-thiazinane-3-carbonyl]benzenesulfonamide?
N,N-dimethyl-3-[2-(2-phenylethylimino)-1,3-thiazinane-3-carbonyl]benzenesulfonamide has a molecular weight of 431.58 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-(2-phenylethylimino)-1,3-thiazinane-3-carbonyl]benzenesulfonamide is sourced from PubChem (CID 2574584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).