methyl 4,5-dimethoxy-2-[methyl(naphthalen-2-ylsulfonyl)amino]benzoate

C21H21NO6S — CID 100535703

IUPACmethyl 4,5-dimethoxy-2-[methyl(naphthalen-2-ylsulfonyl)amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1N(C)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H21NO6S/c1-22(18-13-20(27-3)19(26-2)12-17(18)21(23)28-4)29(24,25)16-10-9-14-7-5-6-8-15(14)11-16/h5-13H,1-4H3
InChIKeyTYRVHGNQUHFDAY-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.47
Rot. Bonds6

About methyl 4,5-dimethoxy-2-[methyl(naphthalen-2-ylsulfonyl)amino]benzoate

methyl 4,5-dimethoxy-2-[methyl(naphthalen-2-ylsulfonyl)amino]benzoate (PubChem CID 100535703) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[methyl(naphthalen-2-ylsulfonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-[methyl(naphthalen-2-ylsulfonyl)amino]benzoate
PubChem CID100535703
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Namemethyl 4,5-dimethoxy-2-[methyl(naphthalen-2-ylsulfonyl)amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1N(C)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H21NO6S/c1-22(18-13-20(27-3)19(26-2)12-17(18)21(23)28-4)29(24,25)16-10-9-14-7-5-6-8-15(14)11-16/h5-13H,1-4H3
InChIKeyTYRVHGNQUHFDAY-UHFFFAOYSA-N
XLogP3.47
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 78830692
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methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
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methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 8871525
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N-[(2,4-dimethoxyphenyl)methyl]-N-methylnaphthalene-2-sulfonamide
CID 4885068
methyl 3-[[5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzoyl]amino]benzoate
CID 34059714
2-(5-chloro-2-methoxy-N-naphthalen-2-ylsulfonylanilino)acetic acid
CID 100532770
4-amino-3-methoxy-N-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 81440430
methyl 5-[[4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 28560733
methyl 2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]benzoate
CID 3849534

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[methyl(naphthalen-2-ylsulfonyl)amino]benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-[methyl(naphthalen-2-ylsulfonyl)amino]benzoate (CID 100535703) is methyl 4,5-dimethoxy-2-[methyl(naphthalen-2-ylsulfonyl)amino]benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-[methyl(naphthalen-2-ylsulfonyl)amino]benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-[methyl(naphthalen-2-ylsulfonyl)amino]benzoate is COC(=O)c1cc(OC)c(OC)cc1N(C)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of methyl 4,5-dimethoxy-2-[methyl(naphthalen-2-ylsulfonyl)amino]benzoate?
The InChIKey is TYRVHGNQUHFDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-22(18-13-20(27-3)19(26-2)12-17(18)21(23)28-4)29(24,25)16-10-9-14-7-5-6-8-15(14)11-16/h5-13H,1-4H3.
What are the key properties of methyl 4,5-dimethoxy-2-[methyl(naphthalen-2-ylsulfonyl)amino]benzoate?
methyl 4,5-dimethoxy-2-[methyl(naphthalen-2-ylsulfonyl)amino]benzoate has a molecular weight of 415.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-[methyl(naphthalen-2-ylsulfonyl)amino]benzoate is sourced from PubChem (CID 100535703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).