3,5-dimethyl-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline

C12H18N2O3S2 — CID 79588686

IUPAC3,5-dimethyl-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
SMILESCc1cc(N)cc(C)c1S(=O)(=O)N1CCS(=O)CC1
InChIInChI=1S/C12H18N2O3S2/c1-9-7-11(13)8-10(2)12(9)19(16,17)14-3-5-18(15)6-4-14/h7-8H,3-6,13H2,1-2H3
InChIKeyYDSIVTMXGKLHKT-UHFFFAOYSA-N
MW302.42 g/mol
LogP0.64
Rot. Bonds2

About 3,5-dimethyl-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline

3,5-dimethyl-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline (PubChem CID 79588686) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline.

Molecular Properties

Compound Name3,5-dimethyl-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
PubChem CID79588686
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Name3,5-dimethyl-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
SMILESCc1cc(N)cc(C)c1S(=O)(=O)N1CCS(=O)CC1
InChIInChI=1S/C12H18N2O3S2/c1-9-7-11(13)8-10(2)12(9)19(16,17)14-3-5-18(15)6-4-14/h7-8H,3-6,13H2,1-2H3
InChIKeyYDSIVTMXGKLHKT-UHFFFAOYSA-N
XLogP0.64
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 50.64
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

1-(4-amino-2,6-dimethylphenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 79568579
2-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 54977271
2-bromo-4-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 114625488
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazinane 1-oxide
CID 110721585
4-methyl-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]thiophene-2-carboxylic acid
CID 102748571
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-dimethylaniline
CID 82751740
4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline
CID 80646540
4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3,5-dimethylaniline
CID 102955246
2-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 113288420
4-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]-1,3-thiazol-2-amine
CID 63947423
[4-(azocan-1-ylsulfonyl)-3,5-dimethylphenyl]hydrazine
CID 107327752
4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3,5-dimethylaniline
CID 79588769

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline?
The IUPAC name of 3,5-dimethyl-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline (CID 79588686) is 3,5-dimethyl-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline.
What is the SMILES notation for 3,5-dimethyl-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline?
The canonical SMILES for 3,5-dimethyl-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline is Cc1cc(N)cc(C)c1S(=O)(=O)N1CCS(=O)CC1.
What is the InChIKey of 3,5-dimethyl-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline?
The InChIKey is YDSIVTMXGKLHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-9-7-11(13)8-10(2)12(9)19(16,17)14-3-5-18(15)6-4-14/h7-8H,3-6,13H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline?
3,5-dimethyl-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline has a molecular weight of 302.42 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline is sourced from PubChem (CID 79588686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).