tert-butyl 4-[[7-[(3-methoxyphenyl)methylcarbamoyl]-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-2-yl]methyl]benzoate

C29H31N3O7S — CID 10209914

IUPACtert-butyl 4-[[7-[(3-methoxyphenyl)methylcarbamoyl]-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-2-yl]methyl]benzoate
SMILESCOc1cccc(CNC(=O)c2ccc3c(c2)S(=O)(=O)N(Cc2ccc(C(=O)OC(C)(C)C)cc2)C(=O)N3C)c1
InChIInChI=1S/C29H31N3O7S/c1-29(2,3)39-27(34)21-11-9-19(10-12-21)18-32-28(35)31(4)24-14-13-22(16-25(24)40(32,36)37)26(33)30-17-20-7-6-8-23(15-20)38-5/h6-16H,17-18H2,1-5H3,(H,30,33)
InChIKeyMAOTZBQBUSRZDJ-UHFFFAOYSA-N
MW565.65 g/mol
LogP4.34
Rot. Bonds7

About tert-butyl 4-[[7-[(3-methoxyphenyl)methylcarbamoyl]-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-2-yl]methyl]benzoate

tert-butyl 4-[[7-[(3-methoxyphenyl)methylcarbamoyl]-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-2-yl]methyl]benzoate (PubChem CID 10209914) has the molecular formula C29H31N3O7S and a molecular weight of 565.65 g/mol. Its IUPAC name is tert-butyl 4-[[7-[(3-methoxyphenyl)methylcarbamoyl]-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-2-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[7-[(3-methoxyphenyl)methylcarbamoyl]-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-2-yl]methyl]benzoate
PubChem CID10209914
Molecular FormulaC29H31N3O7S
Molecular Weight565.65 g/mol
Exact Mass565.19
IUPAC Nametert-butyl 4-[[7-[(3-methoxyphenyl)methylcarbamoyl]-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-2-yl]methyl]benzoate
SMILESCOc1cccc(CNC(=O)c2ccc3c(c2)S(=O)(=O)N(Cc2ccc(C(=O)OC(C)(C)C)cc2)C(=O)N3C)c1
InChIInChI=1S/C29H31N3O7S/c1-29(2,3)39-27(34)21-11-9-19(10-12-21)18-32-28(35)31(4)24-14-13-22(16-25(24)40(32,36)37)26(33)30-17-20-7-6-8-23(15-20)38-5/h6-16H,17-18H2,1-5H3,(H,30,33)
InChIKeyMAOTZBQBUSRZDJ-UHFFFAOYSA-N
XLogP4.34
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[7-[(3-methoxyphenyl)methylcarbamoyl]-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-2-yl]methyl]benzoate with MolForge

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Related Compounds

N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(4-nitrophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 10185868
2-benzyl-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 10185155
N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 10282497
N-[(4-methoxyphenyl)methyl]-4-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,1,3-trioxo-1lambda6,2,4-benzothiadiazine-7-carboxamide
CID 10144202
tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
CID 118707404
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10272573
N-[(3-methoxyphenyl)methyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 35676429
6-ethyl-N-[(4-methoxyphenyl)methyl]-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814614
3,4-difluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 30491738
methyl 4-[[(3-methoxyphenyl)methylamino]methyl]benzoate
CID 60676710
N-[(3-methoxyphenyl)methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 103762651

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-[(3-methoxyphenyl)methylcarbamoyl]-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-2-yl]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[7-[(3-methoxyphenyl)methylcarbamoyl]-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-2-yl]methyl]benzoate (CID 10209914) is tert-butyl 4-[[7-[(3-methoxyphenyl)methylcarbamoyl]-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-2-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[7-[(3-methoxyphenyl)methylcarbamoyl]-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-2-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[7-[(3-methoxyphenyl)methylcarbamoyl]-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-2-yl]methyl]benzoate is COc1cccc(CNC(=O)c2ccc3c(c2)S(=O)(=O)N(Cc2ccc(C(=O)OC(C)(C)C)cc2)C(=O)N3C)c1.
What is the InChIKey of tert-butyl 4-[[7-[(3-methoxyphenyl)methylcarbamoyl]-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-2-yl]methyl]benzoate?
The InChIKey is MAOTZBQBUSRZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O7S/c1-29(2,3)39-27(34)21-11-9-19(10-12-21)18-32-28(35)31(4)24-14-13-22(16-25(24)40(32,36)37)26(33)30-17-20-7-6-8-23(15-20)38-5/h6-16H,17-18H2,1-5H3,(H,30,33).
What are the key properties of tert-butyl 4-[[7-[(3-methoxyphenyl)methylcarbamoyl]-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-2-yl]methyl]benzoate?
tert-butyl 4-[[7-[(3-methoxyphenyl)methylcarbamoyl]-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-2-yl]methyl]benzoate has a molecular weight of 565.65 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[7-[(3-methoxyphenyl)methylcarbamoyl]-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-2-yl]methyl]benzoate is sourced from PubChem (CID 10209914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).