methyl 2-(4-methoxyphenyl)-3-[2-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxypropanoate

C30H31NO6S — CID 141440164

IUPACmethyl 2-(4-methoxyphenyl)-3-[2-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxypropanoate
SMILESCOC(=O)C(COc1c(NS(=O)(=O)c2c(C)cc(C)cc2C)ccc2ccccc12)c1ccc(OC)cc1
InChIInChI=1S/C30H31NO6S/c1-19-16-20(2)29(21(3)17-19)38(33,34)31-27-15-12-22-8-6-7-9-25(22)28(27)37-18-26(30(32)36-5)23-10-13-24(35-4)14-11-23/h6-17,26,31H,18H2,1-5H3
InChIKeyCNVYGFSAHDSUPQ-UHFFFAOYSA-N
MW533.65 g/mol
LogP5.91
Rot. Bonds9

About methyl 2-(4-methoxyphenyl)-3-[2-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxypropanoate

methyl 2-(4-methoxyphenyl)-3-[2-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxypropanoate (PubChem CID 141440164) has the molecular formula C30H31NO6S and a molecular weight of 533.65 g/mol. Its IUPAC name is methyl 2-(4-methoxyphenyl)-3-[2-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl 2-(4-methoxyphenyl)-3-[2-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxypropanoate
PubChem CID141440164
Molecular FormulaC30H31NO6S
Molecular Weight533.65 g/mol
Exact Mass533.19
IUPAC Namemethyl 2-(4-methoxyphenyl)-3-[2-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxypropanoate
SMILESCOC(=O)C(COc1c(NS(=O)(=O)c2c(C)cc(C)cc2C)ccc2ccccc12)c1ccc(OC)cc1
InChIInChI=1S/C30H31NO6S/c1-19-16-20(2)29(21(3)17-19)38(33,34)31-27-15-12-22-8-6-7-9-25(22)28(27)37-18-26(30(32)36-5)23-10-13-24(35-4)14-11-23/h6-17,26,31H,18H2,1-5H3
InChIKeyCNVYGFSAHDSUPQ-UHFFFAOYSA-N
XLogP5.91
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxyphenyl)-3-[2-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxypropanoate?
The IUPAC name of methyl 2-(4-methoxyphenyl)-3-[2-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxypropanoate (CID 141440164) is methyl 2-(4-methoxyphenyl)-3-[2-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxypropanoate.
What is the SMILES notation for methyl 2-(4-methoxyphenyl)-3-[2-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxypropanoate?
The canonical SMILES for methyl 2-(4-methoxyphenyl)-3-[2-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxypropanoate is COC(=O)C(COc1c(NS(=O)(=O)c2c(C)cc(C)cc2C)ccc2ccccc12)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-(4-methoxyphenyl)-3-[2-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxypropanoate?
The InChIKey is CNVYGFSAHDSUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO6S/c1-19-16-20(2)29(21(3)17-19)38(33,34)31-27-15-12-22-8-6-7-9-25(22)28(27)37-18-26(30(32)36-5)23-10-13-24(35-4)14-11-23/h6-17,26,31H,18H2,1-5H3.
What are the key properties of methyl 2-(4-methoxyphenyl)-3-[2-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxypropanoate?
methyl 2-(4-methoxyphenyl)-3-[2-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxypropanoate has a molecular weight of 533.65 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxyphenyl)-3-[2-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxypropanoate is sourced from PubChem (CID 141440164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).