4-(4-tert-butyl-3-chlorophenyl)-1,3,4-oxathiazinane 3,3-dioxide

C13H18ClNO3S — CID 118463246

IUPAC4-(4-tert-butyl-3-chlorophenyl)-1,3,4-oxathiazinane 3,3-dioxide
SMILESCC(C)(C)c1ccc(N2CCOCS2(=O)=O)cc1Cl
InChIInChI=1S/C13H18ClNO3S/c1-13(2,3)11-5-4-10(8-12(11)14)15-6-7-18-9-19(15,16)17/h4-5,8H,6-7,9H2,1-3H3
InChIKeyNMJQCQVFXSPMAE-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.76
Rot. Bonds1

About 4-(4-tert-butyl-3-chlorophenyl)-1,3,4-oxathiazinane 3,3-dioxide

4-(4-tert-butyl-3-chlorophenyl)-1,3,4-oxathiazinane 3,3-dioxide (PubChem CID 118463246) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 4-(4-tert-butyl-3-chlorophenyl)-1,3,4-oxathiazinane 3,3-dioxide.

Molecular Properties

Compound Name4-(4-tert-butyl-3-chlorophenyl)-1,3,4-oxathiazinane 3,3-dioxide
PubChem CID118463246
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name4-(4-tert-butyl-3-chlorophenyl)-1,3,4-oxathiazinane 3,3-dioxide
SMILESCC(C)(C)c1ccc(N2CCOCS2(=O)=O)cc1Cl
InChIInChI=1S/C13H18ClNO3S/c1-13(2,3)11-5-4-10(8-12(11)14)15-6-7-18-9-19(15,16)17/h4-5,8H,6-7,9H2,1-3H3
InChIKeyNMJQCQVFXSPMAE-UHFFFAOYSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(4-tert-butyl-3-chlorophenyl)-1,3,4-oxathiazinane 3,3-dioxide with MolForge

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Related Compounds

N-(3-chloro-4-methylphenyl)-N-[2-(morpholin-4-yl)-2-oxoethyl]methanesulfonamide
CID 846437
methyl N-(3-chloro-4-methylphenyl)-N-(methylsulfonyl)glycinate
CID 675000
4-((4-(3-Chloro-4-methylphenyl)piperazin-1-yl)sulfonyl)morpholine
CID 991662
4-[3-chloro-2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]phenyl]morpholine
CID 136582326
N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
CID 46190707
N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-methoxyethyl)methanesulfonamide
CID 68619182
4-(3-Chloro-4-ethylphenyl)morpholine
CID 22891661
2-[4-tert-butyl-3-chloro-N-(2-hydroxyethyl)anilino]ethanol
CID 56624013
4-(3-Chloro-4-methylphenyl)morpholine
CID 58875031
4-(4-Tert-butyl-3-chlorophenyl)morpholine
CID 58976543
4-(3-Chloro-4-propan-2-ylphenyl)morpholine
CID 71182056
4-(4-Tert-butylphenyl)-1,3,4-oxathiazinane 3,3-dioxide
CID 118463244

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-3-chlorophenyl)-1,3,4-oxathiazinane 3,3-dioxide?
The IUPAC name of 4-(4-tert-butyl-3-chlorophenyl)-1,3,4-oxathiazinane 3,3-dioxide (CID 118463246) is 4-(4-tert-butyl-3-chlorophenyl)-1,3,4-oxathiazinane 3,3-dioxide.
What is the SMILES notation for 4-(4-tert-butyl-3-chlorophenyl)-1,3,4-oxathiazinane 3,3-dioxide?
The canonical SMILES for 4-(4-tert-butyl-3-chlorophenyl)-1,3,4-oxathiazinane 3,3-dioxide is CC(C)(C)c1ccc(N2CCOCS2(=O)=O)cc1Cl.
What is the InChIKey of 4-(4-tert-butyl-3-chlorophenyl)-1,3,4-oxathiazinane 3,3-dioxide?
The InChIKey is NMJQCQVFXSPMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-13(2,3)11-5-4-10(8-12(11)14)15-6-7-18-9-19(15,16)17/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 4-(4-tert-butyl-3-chlorophenyl)-1,3,4-oxathiazinane 3,3-dioxide?
4-(4-tert-butyl-3-chlorophenyl)-1,3,4-oxathiazinane 3,3-dioxide has a molecular weight of 303.81 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-3-chlorophenyl)-1,3,4-oxathiazinane 3,3-dioxide is sourced from PubChem (CID 118463246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).