[4-(dibutylamino)-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone

C24H30N2O3S — CID 3461032

IUPAC[4-(dibutylamino)-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone
SMILESCCCCN(CCCC)C1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C24H30N2O3S/c1-4-6-17-26(18-7-5-2)22-20-15-11-12-16-21(20)30(28,29)25(3)23(22)24(27)19-13-9-8-10-14-19/h8-16H,4-7,17-18H2,1-3H3
InChIKeyJSBJOAJMIVOQGN-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.77
Rot. Bonds9

About [4-(dibutylamino)-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone

[4-(dibutylamino)-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone (PubChem CID 3461032) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is [4-(dibutylamino)-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(dibutylamino)-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone
PubChem CID3461032
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name[4-(dibutylamino)-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone
SMILESCCCCN(CCCC)C1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C24H30N2O3S/c1-4-6-17-26(18-7-5-2)22-20-15-11-12-16-21(20)30(28,29)25(3)23(22)24(27)19-13-9-8-10-14-19/h8-16H,4-7,17-18H2,1-3H3
InChIKeyJSBJOAJMIVOQGN-UHFFFAOYSA-N
XLogP4.77
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(dibutylamino)-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone?
The IUPAC name of [4-(dibutylamino)-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone (CID 3461032) is [4-(dibutylamino)-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone.
What is the SMILES notation for [4-(dibutylamino)-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone?
The canonical SMILES for [4-(dibutylamino)-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone is CCCCN(CCCC)C1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21.
What is the InChIKey of [4-(dibutylamino)-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone?
The InChIKey is JSBJOAJMIVOQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-4-6-17-26(18-7-5-2)22-20-15-11-12-16-21(20)30(28,29)25(3)23(22)24(27)19-13-9-8-10-14-19/h8-16H,4-7,17-18H2,1-3H3.
What are the key properties of [4-(dibutylamino)-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone?
[4-(dibutylamino)-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone has a molecular weight of 426.58 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dibutylamino)-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone is sourced from PubChem (CID 3461032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).