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

C23H21ClN2O3S — CID 20970936

IUPAC5-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
SMILESCc1ccc(CN2CC(=O)N(Cc3ccc(Cl)cc3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H21ClN2O3S/c1-17-6-8-18(9-7-17)14-25-16-23(27)26(15-19-10-12-20(24)13-11-19)21-4-2-3-5-22(21)30(25,28)29/h2-13H,14-16H2,1H3
InChIKeyBDVFLNLKSHRJEL-UHFFFAOYSA-N
MW440.95 g/mol
LogP4.39
Rot. Bonds4

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

5-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one (PubChem CID 20970936) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
PubChem CID20970936
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC Name5-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
SMILESCc1ccc(CN2CC(=O)N(Cc3ccc(Cl)cc3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H21ClN2O3S/c1-17-6-8-18(9-7-17)14-25-16-23(27)26(15-19-10-12-20(24)13-11-19)21-4-2-3-5-22(21)30(25,28)29/h2-13H,14-16H2,1H3
InChIKeyBDVFLNLKSHRJEL-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-[(4-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one (CID 20970936) is 5-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one is Cc1ccc(CN2CC(=O)N(Cc3ccc(Cl)cc3)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
The InChIKey is BDVFLNLKSHRJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-17-6-8-18(9-7-17)14-25-16-23(27)26(15-19-10-12-20(24)13-11-19)21-4-2-3-5-22(21)30(25,28)29/h2-13H,14-16H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
5-[(4-chlorophenyl)methyl]-2-[(4-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-[(4-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one is sourced from PubChem (CID 20970936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).