3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(5-methylhexan-2-yl)aniline

C17H28N2O2S — CID 86795940

IUPAC3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(5-methylhexan-2-yl)aniline
SMILESCC(C)CCC(C)Nc1cccc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C17H28N2O2S/c1-14(2)7-8-15(3)18-16-5-4-6-17(13-16)19-9-11-22(20,21)12-10-19/h4-6,13-15,18H,7-12H2,1-3H3
InChIKeyZFQVSVANRPXFRH-UHFFFAOYSA-N
MW324.49 g/mol
LogP3.16
Rot. Bonds6

About 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(5-methylhexan-2-yl)aniline

3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(5-methylhexan-2-yl)aniline (PubChem CID 86795940) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(5-methylhexan-2-yl)aniline.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(5-methylhexan-2-yl)aniline
PubChem CID86795940
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(5-methylhexan-2-yl)aniline
SMILESCC(C)CCC(C)Nc1cccc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C17H28N2O2S/c1-14(2)7-8-15(3)18-16-5-4-6-17(13-16)19-9-11-22(20,21)12-10-19/h4-6,13-15,18H,7-12H2,1-3H3
InChIKeyZFQVSVANRPXFRH-UHFFFAOYSA-N
XLogP3.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 119863681
(2S)-2-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methylbutanamide
CID 119863677
1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-ethylethanamine
CID 65295071
N-(3-methylbutyl)-3-pyrrolidin-1-ylaniline
CID 54864439
N-pentan-3-yl-3-pyrrolidin-1-ylaniline
CID 54864371
3-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-phenylpropanamide
CID 119953398
2-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-phenylpropanamide
CID 119863655
N-(5-methylhexan-2-yl)-4-pyrrolidin-1-ylaniline
CID 43732186
(3S)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5,5-dimethyloxolan-3-amine
CID 164631543
1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea
CID 52738068
3-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]cyclopentane-1-carboxamide
CID 119863659
N,N-dimethyl-2-[3-(4-methylpiperidin-1-yl)anilino]propane-1-sulfonamide
CID 146144918

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(5-methylhexan-2-yl)aniline?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(5-methylhexan-2-yl)aniline (CID 86795940) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(5-methylhexan-2-yl)aniline.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(5-methylhexan-2-yl)aniline?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(5-methylhexan-2-yl)aniline is CC(C)CCC(C)Nc1cccc(N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(5-methylhexan-2-yl)aniline?
The InChIKey is ZFQVSVANRPXFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-14(2)7-8-15(3)18-16-5-4-6-17(13-16)19-9-11-22(20,21)12-10-19/h4-6,13-15,18H,7-12H2,1-3H3.
What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(5-methylhexan-2-yl)aniline?
3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(5-methylhexan-2-yl)aniline has a molecular weight of 324.49 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(5-methylhexan-2-yl)aniline is sourced from PubChem (CID 86795940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).