1-[(4-chlorophenyl)methyl]-4-(2-methylpropoxy)-2lambda6,1,3-benzothiadiazine 2,2-dioxide

C18H19ClN2O3S — CID 506502

IUPAC1-[(4-chlorophenyl)methyl]-4-(2-methylpropoxy)-2lambda6,1,3-benzothiadiazine 2,2-dioxide
SMILESCC(C)COC1=NS(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H19ClN2O3S/c1-13(2)12-24-18-16-5-3-4-6-17(16)21(25(22,23)20-18)11-14-7-9-15(19)10-8-14/h3-10,13H,11-12H2,1-2H3
InChIKeyJPNWCINGVJHIIC-UHFFFAOYSA-N
MW378.88 g/mol
LogP4.02
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-4-(2-methylpropoxy)-2lambda6,1,3-benzothiadiazine 2,2-dioxide

1-[(4-chlorophenyl)methyl]-4-(2-methylpropoxy)-2lambda6,1,3-benzothiadiazine 2,2-dioxide (PubChem CID 506502) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-(2-methylpropoxy)-2lambda6,1,3-benzothiadiazine 2,2-dioxide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-(2-methylpropoxy)-2lambda6,1,3-benzothiadiazine 2,2-dioxide
PubChem CID506502
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name1-[(4-chlorophenyl)methyl]-4-(2-methylpropoxy)-2lambda6,1,3-benzothiadiazine 2,2-dioxide
SMILESCC(C)COC1=NS(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H19ClN2O3S/c1-13(2)12-24-18-16-5-3-4-6-17(16)21(25(22,23)20-18)11-14-7-9-15(19)10-8-14/h3-10,13H,11-12H2,1-2H3
InChIKeyJPNWCINGVJHIIC-UHFFFAOYSA-N
XLogP4.02
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)methyl]-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one
CID 506499
1-benzyl-3-(4-chlorophenyl)-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 102576277
6-benzylbenzo[c][1,2]benzothiazine 5,5-dioxide
CID 86120283
(3E)-1-[(4-chlorophenyl)methyl]-3-[(2-methoxyethylamino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46506525
1-benzyl-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one
CID 2825491
[(E)-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] (2R)-2-chloropropanoate
CID 7033401
1-[(4-chlorophenyl)methyl]-4-hydroxy-N-(2-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
CID 54690088
2-[(4-chlorophenyl)methyl]-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one
CID 19872525
N-(2-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
CID 54690087
(3Z)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126126405
(4S)-2-amino-6-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92893030
2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 20938722

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-(2-methylpropoxy)-2lambda6,1,3-benzothiadiazine 2,2-dioxide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-(2-methylpropoxy)-2lambda6,1,3-benzothiadiazine 2,2-dioxide (CID 506502) is 1-[(4-chlorophenyl)methyl]-4-(2-methylpropoxy)-2lambda6,1,3-benzothiadiazine 2,2-dioxide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-(2-methylpropoxy)-2lambda6,1,3-benzothiadiazine 2,2-dioxide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-(2-methylpropoxy)-2lambda6,1,3-benzothiadiazine 2,2-dioxide is CC(C)COC1=NS(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-(2-methylpropoxy)-2lambda6,1,3-benzothiadiazine 2,2-dioxide?
The InChIKey is JPNWCINGVJHIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-13(2)12-24-18-16-5-3-4-6-17(16)21(25(22,23)20-18)11-14-7-9-15(19)10-8-14/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-(2-methylpropoxy)-2lambda6,1,3-benzothiadiazine 2,2-dioxide?
1-[(4-chlorophenyl)methyl]-4-(2-methylpropoxy)-2lambda6,1,3-benzothiadiazine 2,2-dioxide has a molecular weight of 378.88 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-(2-methylpropoxy)-2lambda6,1,3-benzothiadiazine 2,2-dioxide is sourced from PubChem (CID 506502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).