3-(4-chlorophenyl)-7-methyl-4,1λ6,2-benzoxathiazine 1,1-dioxide

C14H10ClNO3S — CID 163207168

IUPAC3-(4-chlorophenyl)-7-methyl-4,1λ6,2-benzoxathiazine 1,1-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)N=C(c1ccc(Cl)cc1)O2
InChIInChI=1S/C14H10ClNO3S/c1-9-2-7-12-13(8-9)20(17,18)16-14(19-12)10-3-5-11(15)6-4-10/h2-8H,1H3
InChIKeyKOQJJBJLXZWZHU-UHFFFAOYSA-N
MW307.76 g/mol
LogP3.18
Rot. Bonds1

About 3-(4-chlorophenyl)-7-methyl-4,1λ6,2-benzoxathiazine 1,1-dioxide

3-(4-chlorophenyl)-7-methyl-4,1λ6,2-benzoxathiazine 1,1-dioxide (PubChem CID 163207168) has the molecular formula C14H10ClNO3S and a molecular weight of 307.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-methyl-4,1λ6,2-benzoxathiazine 1,1-dioxide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-methyl-4,1λ6,2-benzoxathiazine 1,1-dioxide
PubChem CID163207168
Molecular FormulaC14H10ClNO3S
Molecular Weight307.76 g/mol
Exact Mass307.01
IUPAC Name3-(4-chlorophenyl)-7-methyl-4,1λ6,2-benzoxathiazine 1,1-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)N=C(c1ccc(Cl)cc1)O2
InChIInChI=1S/C14H10ClNO3S/c1-9-2-7-12-13(8-9)20(17,18)16-14(19-12)10-3-5-11(15)6-4-10/h2-8H,1H3
InChIKeyKOQJJBJLXZWZHU-UHFFFAOYSA-N
XLogP3.18
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-methyl-4,1λ6,2-benzoxathiazine 1,1-dioxide?
The IUPAC name of 3-(4-chlorophenyl)-7-methyl-4,1λ6,2-benzoxathiazine 1,1-dioxide (CID 163207168) is 3-(4-chlorophenyl)-7-methyl-4,1λ6,2-benzoxathiazine 1,1-dioxide.
What is the SMILES notation for 3-(4-chlorophenyl)-7-methyl-4,1λ6,2-benzoxathiazine 1,1-dioxide?
The canonical SMILES for 3-(4-chlorophenyl)-7-methyl-4,1λ6,2-benzoxathiazine 1,1-dioxide is Cc1ccc2c(c1)S(=O)(=O)N=C(c1ccc(Cl)cc1)O2.
What is the InChIKey of 3-(4-chlorophenyl)-7-methyl-4,1λ6,2-benzoxathiazine 1,1-dioxide?
The InChIKey is KOQJJBJLXZWZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3S/c1-9-2-7-12-13(8-9)20(17,18)16-14(19-12)10-3-5-11(15)6-4-10/h2-8H,1H3.
What are the key properties of 3-(4-chlorophenyl)-7-methyl-4,1λ6,2-benzoxathiazine 1,1-dioxide?
3-(4-chlorophenyl)-7-methyl-4,1λ6,2-benzoxathiazine 1,1-dioxide has a molecular weight of 307.76 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-methyl-4,1λ6,2-benzoxathiazine 1,1-dioxide is sourced from PubChem (CID 163207168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).