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

C23H21ClN2O3S — CID 20970934

IUPAC5-[(4-chlorophenyl)methyl]-2-[(2-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
SMILESCc1ccccc1CN1CC(=O)N(Cc2ccc(Cl)cc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C23H21ClN2O3S/c1-17-6-2-3-7-19(17)15-25-16-23(27)26(14-18-10-12-20(24)13-11-18)21-8-4-5-9-22(21)30(25,28)29/h2-13H,14-16H2,1H3
InChIKeyPXFNUIRZYZHLJJ-UHFFFAOYSA-N
MW440.95 g/mol
LogP4.39
Rot. Bonds4

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

5-[(4-chlorophenyl)methyl]-2-[(2-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one (PubChem CID 20970934) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-2-[(2-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-2-[(2-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
PubChem CID20970934
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC Name5-[(4-chlorophenyl)methyl]-2-[(2-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
SMILESCc1ccccc1CN1CC(=O)N(Cc2ccc(Cl)cc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C23H21ClN2O3S/c1-17-6-2-3-7-19(17)15-25-16-23(27)26(14-18-10-12-20(24)13-11-18)21-8-4-5-9-22(21)30(25,28)29/h2-13H,14-16H2,1H3
InChIKeyPXFNUIRZYZHLJJ-UHFFFAOYSA-N
XLogP4.39
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 54.39
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-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-2-[(2-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one (CID 20970934) is 5-[(4-chlorophenyl)methyl]-2-[(2-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-2-[(2-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-2-[(2-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one is Cc1ccccc1CN1CC(=O)N(Cc2ccc(Cl)cc2)c2ccccc2S1(=O)=O.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-2-[(2-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
The InChIKey is PXFNUIRZYZHLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-17-6-2-3-7-19(17)15-25-16-23(27)26(14-18-10-12-20(24)13-11-18)21-8-4-5-9-22(21)30(25,28)29/h2-13H,14-16H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-2-[(2-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
5-[(4-chlorophenyl)methyl]-2-[(2-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one has a molecular weight of 440.95 g/mol, XLogP of 4.39, 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-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one is sourced from PubChem (CID 20970934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).