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

C11H15BrN2O3S2 — CID 114625488

IUPAC2-bromo-4-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N1CCS(=O)CC1
InChIInChI=1S/C11H15BrN2O3S2/c1-8-6-9(12)10(13)7-11(8)19(16,17)14-2-4-18(15)5-3-14/h6-7H,2-5,13H2,1H3
InChIKeyCKEUFUIHEACTPL-UHFFFAOYSA-N
MW367.29 g/mol
LogP1.09
Rot. Bonds2

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

2-bromo-4-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline (PubChem CID 114625488) has the molecular formula C11H15BrN2O3S2 and a molecular weight of 367.29 g/mol. Its IUPAC name is 2-bromo-4-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline.

Molecular Properties

Compound Name2-bromo-4-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
PubChem CID114625488
Molecular FormulaC11H15BrN2O3S2
Molecular Weight367.29 g/mol
Exact Mass365.97
IUPAC Name2-bromo-4-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N1CCS(=O)CC1
InChIInChI=1S/C11H15BrN2O3S2/c1-8-6-9(12)10(13)7-11(8)19(16,17)14-2-4-18(15)5-3-14/h6-7H,2-5,13H2,1H3
InChIKeyCKEUFUIHEACTPL-UHFFFAOYSA-N
XLogP1.09
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline
CID 114625187
2-[4-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 114625096
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazinane 1-oxide
CID 110721585
(3R)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 107212055
2-bromo-5-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline
CID 114626275
3,5-dimethyl-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 79588686
2-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 54977271
(3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol
CID 107213869
4-(2-bromophenyl)sulfonyl-1,4-thiazinane 1-oxide
CID 54975760
1-(5-amino-4-bromo-2-methylphenyl)sulfonyl-N,N-dimethylpiperidin-3-amine
CID 114625870
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline
CID 114625833
[4-(5-amino-4-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]methanol
CID 114625968

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline?
The IUPAC name of 2-bromo-4-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline (CID 114625488) is 2-bromo-4-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline.
What is the SMILES notation for 2-bromo-4-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline?
The canonical SMILES for 2-bromo-4-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline is Cc1cc(Br)c(N)cc1S(=O)(=O)N1CCS(=O)CC1.
What is the InChIKey of 2-bromo-4-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline?
The InChIKey is CKEUFUIHEACTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3S2/c1-8-6-9(12)10(13)7-11(8)19(16,17)14-2-4-18(15)5-3-14/h6-7H,2-5,13H2,1H3.
What are the key properties of 2-bromo-4-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline?
2-bromo-4-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline has a molecular weight of 367.29 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline is sourced from PubChem (CID 114625488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).