4-methoxy-N-[3-(4-methoxyphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]benzamide

C26H27N3O5S — CID 83280175

IUPAC4-methoxy-N-[3-(4-methoxyphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)S(=O)(=O)N=C(c2ccc(OC)cc2)N3CC(C)C)cc1
InChIInChI=1S/C26H27N3O5S/c1-17(2)16-29-23-14-9-20(27-26(30)19-7-12-22(34-4)13-8-19)15-24(23)35(31,32)28-25(29)18-5-10-21(33-3)11-6-18/h5-15,17H,16H2,1-4H3,(H,27,30)
InChIKeyWJHKYYUQDIKHQL-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.57
Rot. Bonds7

About 4-methoxy-N-[3-(4-methoxyphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]benzamide

4-methoxy-N-[3-(4-methoxyphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]benzamide (PubChem CID 83280175) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is 4-methoxy-N-[3-(4-methoxyphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[3-(4-methoxyphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]benzamide
PubChem CID83280175
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name4-methoxy-N-[3-(4-methoxyphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)S(=O)(=O)N=C(c2ccc(OC)cc2)N3CC(C)C)cc1
InChIInChI=1S/C26H27N3O5S/c1-17(2)16-29-23-14-9-20(27-26(30)19-7-12-22(34-4)13-8-19)15-24(23)35(31,32)28-25(29)18-5-10-21(33-3)11-6-18/h5-15,17H,16H2,1-4H3,(H,27,30)
InChIKeyWJHKYYUQDIKHQL-UHFFFAOYSA-N
XLogP4.57
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4-methoxyphenyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-7-yl]acetamide
CID 71958942
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CID 83285144
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N-(3-hydroxy-4-methylphenyl)-4-methoxybenzamide
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CID 5087489
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CID 1015710
4-methoxy-N-[4-[1-(methylamino)ethyl]phenyl]benzamide
CID 43507626
4-[2-(4-methoxyphenoxy)propanoylamino]-N-(4-methoxyphenyl)benzamide
CID 55504736
6-methoxy-N-[4-(4-methoxyphenyl)phenyl]naphthalene-2-carboxamide
CID 57392645
methyl 2-[5-[(4-methoxybenzoyl)amino]-3,3-dimethyl-2-oxoindol-1-yl]acetate
CID 75538530
N-(4-butan-2-yloxyphenyl)-4-methoxybenzamide
CID 17160544

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-(4-methoxyphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]benzamide?
The IUPAC name of 4-methoxy-N-[3-(4-methoxyphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]benzamide (CID 83280175) is 4-methoxy-N-[3-(4-methoxyphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[3-(4-methoxyphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[3-(4-methoxyphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]benzamide is COc1ccc(C(=O)Nc2ccc3c(c2)S(=O)(=O)N=C(c2ccc(OC)cc2)N3CC(C)C)cc1.
What is the InChIKey of 4-methoxy-N-[3-(4-methoxyphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]benzamide?
The InChIKey is WJHKYYUQDIKHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-17(2)16-29-23-14-9-20(27-26(30)19-7-12-22(34-4)13-8-19)15-24(23)35(31,32)28-25(29)18-5-10-21(33-3)11-6-18/h5-15,17H,16H2,1-4H3,(H,27,30).
What are the key properties of 4-methoxy-N-[3-(4-methoxyphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]benzamide?
4-methoxy-N-[3-(4-methoxyphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]benzamide has a molecular weight of 493.59 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-(4-methoxyphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]benzamide is sourced from PubChem (CID 83280175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).