2-(5-chloro-2-methylphenyl)-4-(cyclopentylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C20H21ClN2O3S — CID 155977370

IUPAC2-(5-chloro-2-methylphenyl)-4-(cyclopentylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1ccc(Cl)cc1N1C(=O)N(CC2CCCC2)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H21ClN2O3S/c1-14-10-11-16(21)12-18(14)23-20(24)22(13-15-6-2-3-7-15)17-8-4-5-9-19(17)27(23,25)26/h4-5,8-12,15H,2-3,6-7,13H2,1H3
InChIKeyHZQXFEUPFIXFSH-UHFFFAOYSA-N
MW404.92 g/mol
LogP4.97
Rot. Bonds3

About 2-(5-chloro-2-methylphenyl)-4-(cyclopentylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

2-(5-chloro-2-methylphenyl)-4-(cyclopentylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 155977370) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-(5-chloro-2-methylphenyl)-4-(cyclopentylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(5-chloro-2-methylphenyl)-4-(cyclopentylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID155977370
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name2-(5-chloro-2-methylphenyl)-4-(cyclopentylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1ccc(Cl)cc1N1C(=O)N(CC2CCCC2)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H21ClN2O3S/c1-14-10-11-16(21)12-18(14)23-20(24)22(13-15-6-2-3-7-15)17-8-4-5-9-19(17)27(23,25)26/h4-5,8-12,15H,2-3,6-7,13H2,1H3
InChIKeyHZQXFEUPFIXFSH-UHFFFAOYSA-N
XLogP4.97
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylphenyl)-4-(cyclopentylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(5-chloro-2-methylphenyl)-4-(cyclopentylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 155977370) is 2-(5-chloro-2-methylphenyl)-4-(cyclopentylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(5-chloro-2-methylphenyl)-4-(cyclopentylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(5-chloro-2-methylphenyl)-4-(cyclopentylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is Cc1ccc(Cl)cc1N1C(=O)N(CC2CCCC2)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(5-chloro-2-methylphenyl)-4-(cyclopentylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is HZQXFEUPFIXFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-14-10-11-16(21)12-18(14)23-20(24)22(13-15-6-2-3-7-15)17-8-4-5-9-19(17)27(23,25)26/h4-5,8-12,15H,2-3,6-7,13H2,1H3.
What are the key properties of 2-(5-chloro-2-methylphenyl)-4-(cyclopentylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-(5-chloro-2-methylphenyl)-4-(cyclopentylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 404.92 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylphenyl)-4-(cyclopentylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 155977370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).