2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(2-phenylethyl)acetamide

C23H27N3O3S — CID 6620462

IUPAC2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(2-phenylethyl)acetamide
SMILESO=C(CC1(CC2=NS(=O)(=O)c3ccccc3N2)CCCC1)NCCc1ccccc1
InChIInChI=1S/C23H27N3O3S/c27-22(24-15-12-18-8-2-1-3-9-18)17-23(13-6-7-14-23)16-21-25-19-10-4-5-11-20(19)30(28,29)26-21/h1-5,8-11H,6-7,12-17H2,(H,24,27)(H,25,26)
InChIKeyBHCMMEMVTVDQKE-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.90
Rot. Bonds7

About 2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(2-phenylethyl)acetamide

2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(2-phenylethyl)acetamide (PubChem CID 6620462) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(2-phenylethyl)acetamide
PubChem CID6620462
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(2-phenylethyl)acetamide
SMILESO=C(CC1(CC2=NS(=O)(=O)c3ccccc3N2)CCCC1)NCCc1ccccc1
InChIInChI=1S/C23H27N3O3S/c27-22(24-15-12-18-8-2-1-3-9-18)17-23(13-6-7-14-23)16-21-25-19-10-4-5-11-20(19)30(28,29)26-21/h1-5,8-11H,6-7,12-17H2,(H,24,27)(H,25,26)
InChIKeyBHCMMEMVTVDQKE-UHFFFAOYSA-N
XLogP3.90
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(2-phenylethyl)acetamide (CID 6620462) is 2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(2-phenylethyl)acetamide is O=C(CC1(CC2=NS(=O)(=O)c3ccccc3N2)CCCC1)NCCc1ccccc1.
What is the InChIKey of 2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(2-phenylethyl)acetamide?
The InChIKey is BHCMMEMVTVDQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c27-22(24-15-12-18-8-2-1-3-9-18)17-23(13-6-7-14-23)16-21-25-19-10-4-5-11-20(19)30(28,29)26-21/h1-5,8-11H,6-7,12-17H2,(H,24,27)(H,25,26).
What are the key properties of 2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(2-phenylethyl)acetamide?
2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(2-phenylethyl)acetamide has a molecular weight of 425.55 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 6620462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).