1-[1-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one

C21H23ClN2O4S — CID 22435875

IUPAC1-[1-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one
SMILESCCC(c1ccc(Cl)cc1)C1c2ccccc2C(=O)N(N2CCOCC2)S1(=O)=O
InChIInChI=1S/C21H23ClN2O4S/c1-2-17(15-7-9-16(22)10-8-15)20-18-5-3-4-6-19(18)21(25)24(29(20,26)27)23-11-13-28-14-12-23/h3-10,17,20H,2,11-14H2,1H3
InChIKeyYWUXSPLLSSMHEM-UHFFFAOYSA-N
MW434.95 g/mol
LogP3.61
Rot. Bonds4

About 1-[1-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one

1-[1-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one (PubChem CID 22435875) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one
PubChem CID22435875
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name1-[1-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one
SMILESCCC(c1ccc(Cl)cc1)C1c2ccccc2C(=O)N(N2CCOCC2)S1(=O)=O
InChIInChI=1S/C21H23ClN2O4S/c1-2-17(15-7-9-16(22)10-8-15)20-18-5-3-4-6-19(18)21(25)24(29(20,26)27)23-11-13-28-14-12-23/h3-10,17,20H,2,11-14H2,1H3
InChIKeyYWUXSPLLSSMHEM-UHFFFAOYSA-N
XLogP3.61
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
The IUPAC name of 1-[1-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one (CID 22435875) is 1-[1-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one.
What is the SMILES notation for 1-[1-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
The canonical SMILES for 1-[1-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one is CCC(c1ccc(Cl)cc1)C1c2ccccc2C(=O)N(N2CCOCC2)S1(=O)=O.
What is the InChIKey of 1-[1-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
The InChIKey is YWUXSPLLSSMHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-2-17(15-7-9-16(22)10-8-15)20-18-5-3-4-6-19(18)21(25)24(29(20,26)27)23-11-13-28-14-12-23/h3-10,17,20H,2,11-14H2,1H3.
What are the key properties of 1-[1-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
1-[1-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one has a molecular weight of 434.95 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one is sourced from PubChem (CID 22435875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).