4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonylmethyl]aniline

C12H18N2O4S2 — CID 102882331

IUPAC4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonylmethyl]aniline
SMILESCC1CS(=O)(=O)CCN1S(=O)(=O)Cc1ccc(N)cc1
InChIInChI=1S/C12H18N2O4S2/c1-10-8-19(15,16)7-6-14(10)20(17,18)9-11-2-4-12(13)5-3-11/h2-5,10H,6-9,13H2,1H3
InChIKeyTXMVSNBXXNNCLX-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.22
Rot. Bonds3

About 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonylmethyl]aniline

4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonylmethyl]aniline (PubChem CID 102882331) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonylmethyl]aniline
PubChem CID102882331
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonylmethyl]aniline
SMILESCC1CS(=O)(=O)CCN1S(=O)(=O)Cc1ccc(N)cc1
InChIInChI=1S/C12H18N2O4S2/c1-10-8-19(15,16)7-6-14(10)20(17,18)9-11-2-4-12(13)5-3-11/h2-5,10H,6-9,13H2,1H3
InChIKeyTXMVSNBXXNNCLX-UHFFFAOYSA-N
XLogP0.22
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonylmethyl]aniline?
The IUPAC name of 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonylmethyl]aniline (CID 102882331) is 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonylmethyl]aniline.
What is the SMILES notation for 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonylmethyl]aniline?
The canonical SMILES for 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonylmethyl]aniline is CC1CS(=O)(=O)CCN1S(=O)(=O)Cc1ccc(N)cc1.
What is the InChIKey of 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonylmethyl]aniline?
The InChIKey is TXMVSNBXXNNCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-10-8-19(15,16)7-6-14(10)20(17,18)9-11-2-4-12(13)5-3-11/h2-5,10H,6-9,13H2,1H3.
What are the key properties of 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonylmethyl]aniline?
4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonylmethyl]aniline has a molecular weight of 318.42 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonylmethyl]aniline is sourced from PubChem (CID 102882331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).