methyl 3,4,5-trimethoxy-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoate

C21H25NO7S — CID 55362483

IUPACmethyl 3,4,5-trimethoxy-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H25NO7S/c1-26-17-12-16(21(23)29-4)18(20(28-3)19(17)27-2)22-30(24,25)15-10-9-13-7-5-6-8-14(13)11-15/h9-12,22H,5-8H2,1-4H3
InChIKeyGYLPLPQQRSAHPL-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.18
Rot. Bonds7

About methyl 3,4,5-trimethoxy-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoate

methyl 3,4,5-trimethoxy-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoate (PubChem CID 55362483) has the molecular formula C21H25NO7S and a molecular weight of 435.50 g/mol. Its IUPAC name is methyl 3,4,5-trimethoxy-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3,4,5-trimethoxy-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoate
PubChem CID55362483
Molecular FormulaC21H25NO7S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC Namemethyl 3,4,5-trimethoxy-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H25NO7S/c1-26-17-12-16(21(23)29-4)18(20(28-3)19(17)27-2)22-30(24,25)15-10-9-13-7-5-6-8-14(13)11-15/h9-12,22H,5-8H2,1-4H3
InChIKeyGYLPLPQQRSAHPL-UHFFFAOYSA-N
XLogP3.18
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3,4,5-trimethoxy-2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 2961091
2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
CID 55894761
methyl 2-[(3,5-dichlorophenyl)sulfonylamino]-3,4,5-trimethoxybenzoate
CID 2799262
methyl 2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)benzoate
CID 4793271
3,4,5-trimethoxy-2-[(3-methoxycarbonylphenyl)sulfonylamino]benzoic acid
CID 31703151
2-[(4-carbamoylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
CID 45307853
N-(5-chloro-2,4-dimethoxyphenyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 7510365
methyl (2R)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate
CID 113257635
methyl 2,4-dimethoxy-3-[(4-methylphenyl)sulfonylamino]benzoate
CID 139249633
methyl 4,5-dimethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate
CID 18876261
(2R)-3-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)butanoic acid
CID 79009391
3-bromo-N-(2,3-dihydro-1H-inden-5-yl)-4-methoxybenzenesulfonamide
CID 4816110

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-trimethoxy-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoate?
The IUPAC name of methyl 3,4,5-trimethoxy-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoate (CID 55362483) is methyl 3,4,5-trimethoxy-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for methyl 3,4,5-trimethoxy-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoate?
The canonical SMILES for methyl 3,4,5-trimethoxy-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoate is COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of methyl 3,4,5-trimethoxy-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoate?
The InChIKey is GYLPLPQQRSAHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7S/c1-26-17-12-16(21(23)29-4)18(20(28-3)19(17)27-2)22-30(24,25)15-10-9-13-7-5-6-8-14(13)11-15/h9-12,22H,5-8H2,1-4H3.
What are the key properties of methyl 3,4,5-trimethoxy-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoate?
methyl 3,4,5-trimethoxy-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoate has a molecular weight of 435.50 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-trimethoxy-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 55362483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).