5-bromo-2-methyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline

C12H17BrN2O4S2 — CID 102882366

IUPAC5-bromo-2-methyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)N1CCS(=O)(=O)CC1C
InChIInChI=1S/C12H17BrN2O4S2/c1-8-7-20(16,17)4-3-15(8)21(18,19)12-6-10(13)5-11(14)9(12)2/h5-6,8H,3-4,7,14H2,1-2H3
InChIKeyLMISIQWLKFIREN-UHFFFAOYSA-N
MW397.32 g/mol
LogP1.15
Rot. Bonds2

About 5-bromo-2-methyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline

5-bromo-2-methyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline (PubChem CID 102882366) has the molecular formula C12H17BrN2O4S2 and a molecular weight of 397.32 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline
PubChem CID102882366
Molecular FormulaC12H17BrN2O4S2
Molecular Weight397.32 g/mol
Exact Mass395.98
IUPAC Name5-bromo-2-methyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)N1CCS(=O)(=O)CC1C
InChIInChI=1S/C12H17BrN2O4S2/c1-8-7-20(16,17)4-3-15(8)21(18,19)12-6-10(13)5-11(14)9(12)2/h5-6,8H,3-4,7,14H2,1-2H3
InChIKeyLMISIQWLKFIREN-UHFFFAOYSA-N
XLogP1.15
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 102882388
5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline
CID 114379047
3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
CID 114379675
4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1-propylpyrazol-3-amine
CID 102882361
2-methoxy-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 102882311
4-[(E)-2-(3-bromophenyl)ethenyl]sulfonyl-3-methyl-1,4-thiazinane 1,1-dioxide
CID 167793392
[2-fluoro-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]methanamine
CID 102883116
4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 102882974
(3S)-3-methyl-4-methylsulfonyl-1,4-thiazinane 1,1-dioxide
CID 167985024
1-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]ethanamine
CID 102884344
1-[1-(3-amino-5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114380091
3-amino-5-bromo-N-(1,2-dimethylpiperidin-4-yl)-2-methylbenzenesulfonamide
CID 114379990

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline?
The IUPAC name of 5-bromo-2-methyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline (CID 102882366) is 5-bromo-2-methyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline.
What is the SMILES notation for 5-bromo-2-methyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline?
The canonical SMILES for 5-bromo-2-methyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline is Cc1c(N)cc(Br)cc1S(=O)(=O)N1CCS(=O)(=O)CC1C.
What is the InChIKey of 5-bromo-2-methyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline?
The InChIKey is LMISIQWLKFIREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S2/c1-8-7-20(16,17)4-3-15(8)21(18,19)12-6-10(13)5-11(14)9(12)2/h5-6,8H,3-4,7,14H2,1-2H3.
What are the key properties of 5-bromo-2-methyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline?
5-bromo-2-methyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline has a molecular weight of 397.32 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline is sourced from PubChem (CID 102882366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).