2-(4-aminophenyl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone;hydrochloride

C14H21ClN2O3S — CID 119807902

IUPAC2-(4-aminophenyl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone;hydrochloride
SMILESCC1(C)CN(C(=O)Cc2ccc(N)cc2)CCS1(=O)=O.Cl
InChIInChI=1S/C14H20N2O3S.ClH/c1-14(2)10-16(7-8-20(14,18)19)13(17)9-11-3-5-12(15)6-4-11;/h3-6H,7-10,15H2,1-2H3;1H
InChIKeyCGMIRXVGCMGSAU-UHFFFAOYSA-N
MW332.85 g/mol
LogP1.27
Rot. Bonds2

About 2-(4-aminophenyl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone;hydrochloride

2-(4-aminophenyl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone;hydrochloride (PubChem CID 119807902) has the molecular formula C14H21ClN2O3S and a molecular weight of 332.85 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone;hydrochloride
PubChem CID119807902
Molecular FormulaC14H21ClN2O3S
Molecular Weight332.85 g/mol
Exact Mass332.10
IUPAC Name2-(4-aminophenyl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone;hydrochloride
SMILESCC1(C)CN(C(=O)Cc2ccc(N)cc2)CCS1(=O)=O.Cl
InChIInChI=1S/C14H20N2O3S.ClH/c1-14(2)10-16(7-8-20(14,18)19)13(17)9-11-3-5-12(15)6-4-11;/h3-6H,7-10,15H2,1-2H3;1H
InChIKeyCGMIRXVGCMGSAU-UHFFFAOYSA-N
XLogP1.27
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-1-(3,3-dimethylpiperidin-1-yl)ethanone;hydrochloride
CID 119734675
2-(4-aminophenyl)-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 62936167
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
[4-(aminomethyl)phenyl]-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 119337424
2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119811821
2-(4-aminophenyl)-1-(2-azaspiro[4.5]decan-2-yl)ethanone
CID 119805305
2-(4-aminophenyl)-1-(3-methyl-3-propylpiperidin-1-yl)ethanone
CID 119791955
2-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 119843176
2-(4-aminophenyl)-1-(4-phenylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826832
2-[1-[2-(4-aminophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658262
4-[2-(4-aminophenyl)acetyl]-N,N-diethylpiperazine-1-carboxamide;hydrochloride
CID 119718562
1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030537

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone;hydrochloride?
The IUPAC name of 2-(4-aminophenyl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone;hydrochloride (CID 119807902) is 2-(4-aminophenyl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone;hydrochloride is CC1(C)CN(C(=O)Cc2ccc(N)cc2)CCS1(=O)=O.Cl.
What is the InChIKey of 2-(4-aminophenyl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone;hydrochloride?
The InChIKey is CGMIRXVGCMGSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S.ClH/c1-14(2)10-16(7-8-20(14,18)19)13(17)9-11-3-5-12(15)6-4-11;/h3-6H,7-10,15H2,1-2H3;1H.
What are the key properties of 2-(4-aminophenyl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone;hydrochloride?
2-(4-aminophenyl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone;hydrochloride has a molecular weight of 332.85 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone;hydrochloride is sourced from PubChem (CID 119807902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).