5-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one

C22H18ClFN2O3S — CID 20970942

IUPAC5-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
SMILESO=C1CN(Cc2ccccc2F)S(=O)(=O)c2ccccc2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H18ClFN2O3S/c23-18-11-9-16(10-12-18)13-26-20-7-3-4-8-21(20)30(28,29)25(15-22(26)27)14-17-5-1-2-6-19(17)24/h1-12H,13-15H2
InChIKeyUFKVQRCXYGBICY-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.22
Rot. Bonds4

About 5-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one

5-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one (PubChem CID 20970942) has the molecular formula C22H18ClFN2O3S and a molecular weight of 444.92 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
PubChem CID20970942
Molecular FormulaC22H18ClFN2O3S
Molecular Weight444.92 g/mol
Exact Mass444.07
IUPAC Name5-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
SMILESO=C1CN(Cc2ccccc2F)S(=O)(=O)c2ccccc2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H18ClFN2O3S/c23-18-11-9-16(10-12-18)13-26-20-7-3-4-8-21(20)30(28,29)25(15-22(26)27)14-17-5-1-2-6-19(17)24/h1-12H,13-15H2
InChIKeyUFKVQRCXYGBICY-UHFFFAOYSA-N
XLogP4.22
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one (CID 20970942) is 5-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one is O=C1CN(Cc2ccccc2F)S(=O)(=O)c2ccccc2N1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
The InChIKey is UFKVQRCXYGBICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O3S/c23-18-11-9-16(10-12-18)13-26-20-7-3-4-8-21(20)30(28,29)25(15-22(26)27)14-17-5-1-2-6-19(17)24/h1-12H,13-15H2.
What are the key properties of 5-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
5-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one has a molecular weight of 444.92 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one is sourced from PubChem (CID 20970942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).