4-(4-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1λ4,4-benzothiazine 1-oxide

C17H19NO3S2 — CID 110738250

IUPAC4-(4-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1λ4,4-benzothiazine 1-oxide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCS(=O)c3ccccc32)cc1
InChIInChI=1S/C17H19NO3S2/c1-13(2)14-7-9-15(10-8-14)23(20,21)18-11-12-22(19)17-6-4-3-5-16(17)18/h3-10,13H,11-12H2,1-2H3
InChIKeyJTHFJBXEUHDYEH-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.13
Rot. Bonds3

About 4-(4-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1λ4,4-benzothiazine 1-oxide

4-(4-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1λ4,4-benzothiazine 1-oxide (PubChem CID 110738250) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 4-(4-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1λ4,4-benzothiazine 1-oxide.

Molecular Properties

Compound Name4-(4-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1λ4,4-benzothiazine 1-oxide
PubChem CID110738250
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Name4-(4-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1λ4,4-benzothiazine 1-oxide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCS(=O)c3ccccc32)cc1
InChIInChI=1S/C17H19NO3S2/c1-13(2)14-7-9-15(10-8-14)23(20,21)18-11-12-22(19)17-6-4-3-5-16(17)18/h3-10,13H,11-12H2,1-2H3
InChIKeyJTHFJBXEUHDYEH-UHFFFAOYSA-N
XLogP3.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1λ4,4-benzothiazine 1-oxide?
The IUPAC name of 4-(4-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1λ4,4-benzothiazine 1-oxide (CID 110738250) is 4-(4-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1λ4,4-benzothiazine 1-oxide.
What is the SMILES notation for 4-(4-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1λ4,4-benzothiazine 1-oxide?
The canonical SMILES for 4-(4-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1λ4,4-benzothiazine 1-oxide is CC(C)c1ccc(S(=O)(=O)N2CCS(=O)c3ccccc32)cc1.
What is the InChIKey of 4-(4-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1λ4,4-benzothiazine 1-oxide?
The InChIKey is JTHFJBXEUHDYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-13(2)14-7-9-15(10-8-14)23(20,21)18-11-12-22(19)17-6-4-3-5-16(17)18/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 4-(4-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1λ4,4-benzothiazine 1-oxide?
4-(4-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1λ4,4-benzothiazine 1-oxide has a molecular weight of 349.48 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1λ4,4-benzothiazine 1-oxide is sourced from PubChem (CID 110738250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).