5-methylsulfonyl-2-(1-oxo-1,4-thiazinan-4-yl)aniline

C11H16N2O3S2 — CID 54975253

IUPAC5-methylsulfonyl-2-(1-oxo-1,4-thiazinan-4-yl)aniline
SMILESCS(=O)(=O)c1ccc(N2CCS(=O)CC2)c(N)c1
InChIInChI=1S/C11H16N2O3S2/c1-18(15,16)9-2-3-11(10(12)8-9)13-4-6-17(14)7-5-13/h2-3,8H,4-7,12H2,1H3
InChIKeyDAPOOHAVQSMEKL-UHFFFAOYSA-N
MW288.39 g/mol
LogP0.24
Rot. Bonds2

About 5-methylsulfonyl-2-(1-oxo-1,4-thiazinan-4-yl)aniline

5-methylsulfonyl-2-(1-oxo-1,4-thiazinan-4-yl)aniline (PubChem CID 54975253) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 5-methylsulfonyl-2-(1-oxo-1,4-thiazinan-4-yl)aniline.

Molecular Properties

Compound Name5-methylsulfonyl-2-(1-oxo-1,4-thiazinan-4-yl)aniline
PubChem CID54975253
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Name5-methylsulfonyl-2-(1-oxo-1,4-thiazinan-4-yl)aniline
SMILESCS(=O)(=O)c1ccc(N2CCS(=O)CC2)c(N)c1
InChIInChI=1S/C11H16N2O3S2/c1-18(15,16)9-2-3-11(10(12)8-9)13-4-6-17(14)7-5-13/h2-3,8H,4-7,12H2,1H3
InChIKeyDAPOOHAVQSMEKL-UHFFFAOYSA-N
XLogP0.24
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 50.24
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-methylsulfonyl-2-(4-propylpiperazin-1-yl)aniline
CID 43447932
2-(3,3-difluoropyrrolidin-1-yl)-5-methylsulfonylaniline
CID 165416493
2-(2,6-dimethylmorpholin-4-yl)-5-methylsulfonylaniline
CID 43447927
4-(2-amino-4-methylsulfonylphenyl)-1-methyl-1,4-diazepan-2-one
CID 102888267
[1-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol
CID 112623984
2-(2-methyl-1,4-oxazepan-4-yl)-5-methylsulfonylaniline
CID 55152193
2-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 54977271
3-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide
CID 43449085
1-(2-amino-4-methylsulfonylphenyl)-N-methylpiperidine-3-carboxamide
CID 103194330
4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)aniline
CID 65342932
5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline
CID 28796027
5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline
CID 66383352

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-(1-oxo-1,4-thiazinan-4-yl)aniline?
The IUPAC name of 5-methylsulfonyl-2-(1-oxo-1,4-thiazinan-4-yl)aniline (CID 54975253) is 5-methylsulfonyl-2-(1-oxo-1,4-thiazinan-4-yl)aniline.
What is the SMILES notation for 5-methylsulfonyl-2-(1-oxo-1,4-thiazinan-4-yl)aniline?
The canonical SMILES for 5-methylsulfonyl-2-(1-oxo-1,4-thiazinan-4-yl)aniline is CS(=O)(=O)c1ccc(N2CCS(=O)CC2)c(N)c1.
What is the InChIKey of 5-methylsulfonyl-2-(1-oxo-1,4-thiazinan-4-yl)aniline?
The InChIKey is DAPOOHAVQSMEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S2/c1-18(15,16)9-2-3-11(10(12)8-9)13-4-6-17(14)7-5-13/h2-3,8H,4-7,12H2,1H3.
What are the key properties of 5-methylsulfonyl-2-(1-oxo-1,4-thiazinan-4-yl)aniline?
5-methylsulfonyl-2-(1-oxo-1,4-thiazinan-4-yl)aniline has a molecular weight of 288.39 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-(1-oxo-1,4-thiazinan-4-yl)aniline is sourced from PubChem (CID 54975253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).