methyl 2-[[4-[(4,8-dimethoxynaphthalen-1-yl)methyl]phenyl]sulfonylamino]acetate

C22H23NO6S — CID 10550528

IUPACmethyl 2-[[4-[(4,8-dimethoxynaphthalen-1-yl)methyl]phenyl]sulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)c1ccc(Cc2ccc(OC)c3cccc(OC)c23)cc1
InChIInChI=1S/C22H23NO6S/c1-27-19-12-9-16(22-18(19)5-4-6-20(22)28-2)13-15-7-10-17(11-8-15)30(25,26)23-14-21(24)29-3/h4-12,23H,13-14H2,1-3H3
InChIKeyKXPXLTCVMYKWFM-UHFFFAOYSA-N
MW429.49 g/mol
LogP2.90
Rot. Bonds8

About methyl 2-[[4-[(4,8-dimethoxynaphthalen-1-yl)methyl]phenyl]sulfonylamino]acetate

methyl 2-[[4-[(4,8-dimethoxynaphthalen-1-yl)methyl]phenyl]sulfonylamino]acetate (PubChem CID 10550528) has the molecular formula C22H23NO6S and a molecular weight of 429.49 g/mol. Its IUPAC name is methyl 2-[[4-[(4,8-dimethoxynaphthalen-1-yl)methyl]phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[(4,8-dimethoxynaphthalen-1-yl)methyl]phenyl]sulfonylamino]acetate
PubChem CID10550528
Molecular FormulaC22H23NO6S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Namemethyl 2-[[4-[(4,8-dimethoxynaphthalen-1-yl)methyl]phenyl]sulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)c1ccc(Cc2ccc(OC)c3cccc(OC)c23)cc1
InChIInChI=1S/C22H23NO6S/c1-27-19-12-9-16(22-18(19)5-4-6-20(22)28-2)13-15-7-10-17(11-8-15)30(25,26)23-14-21(24)29-3/h4-12,23H,13-14H2,1-3H3
InChIKeyKXPXLTCVMYKWFM-UHFFFAOYSA-N
XLogP2.90
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 3747735
methyl 2-[[4-(methylsulfamoyl)phenyl]sulfonylamino]acetate
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CID 669307
(2-methoxyphenyl) 2-[(4-methylphenyl)sulfonylamino]acetate
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(3-fluoro-4-methoxyphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate
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2,3,4-trimethoxy-N-[[4-(methylsulfamoyl)phenyl]methyl]benzamide
CID 46463295
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(benzenesulfonamido)acetate
CID 8842159
2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 112992289
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596226
methyl 2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]acetate
CID 8841355
3-(2,3-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 22108283
methyl 2-[(4-amino-3-fluorophenyl)sulfonylamino]acetate
CID 82844762

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(4,8-dimethoxynaphthalen-1-yl)methyl]phenyl]sulfonylamino]acetate?
The IUPAC name of methyl 2-[[4-[(4,8-dimethoxynaphthalen-1-yl)methyl]phenyl]sulfonylamino]acetate (CID 10550528) is methyl 2-[[4-[(4,8-dimethoxynaphthalen-1-yl)methyl]phenyl]sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[[4-[(4,8-dimethoxynaphthalen-1-yl)methyl]phenyl]sulfonylamino]acetate?
The canonical SMILES for methyl 2-[[4-[(4,8-dimethoxynaphthalen-1-yl)methyl]phenyl]sulfonylamino]acetate is COC(=O)CNS(=O)(=O)c1ccc(Cc2ccc(OC)c3cccc(OC)c23)cc1.
What is the InChIKey of methyl 2-[[4-[(4,8-dimethoxynaphthalen-1-yl)methyl]phenyl]sulfonylamino]acetate?
The InChIKey is KXPXLTCVMYKWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6S/c1-27-19-12-9-16(22-18(19)5-4-6-20(22)28-2)13-15-7-10-17(11-8-15)30(25,26)23-14-21(24)29-3/h4-12,23H,13-14H2,1-3H3.
What are the key properties of methyl 2-[[4-[(4,8-dimethoxynaphthalen-1-yl)methyl]phenyl]sulfonylamino]acetate?
methyl 2-[[4-[(4,8-dimethoxynaphthalen-1-yl)methyl]phenyl]sulfonylamino]acetate has a molecular weight of 429.49 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(4,8-dimethoxynaphthalen-1-yl)methyl]phenyl]sulfonylamino]acetate is sourced from PubChem (CID 10550528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).