(4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate

C21H21NO5S — CID 16577982

IUPAC(4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
SMILESCOc1ccc(COC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H21NO5S/c1-26-19-9-6-16(7-10-19)15-27-21(23)12-13-22-28(24,25)20-11-8-17-4-2-3-5-18(17)14-20/h2-11,14,22H,12-13,15H2,1H3
InChIKeyPMBONHVIBDSYRJ-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.26
Rot. Bonds8

About (4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate

(4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate (PubChem CID 16577982) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
PubChem CID16577982
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name(4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
SMILESCOc1ccc(COC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H21NO5S/c1-26-19-9-6-16(7-10-19)15-27-21(23)12-13-22-28(24,25)20-11-8-17-4-2-3-5-18(17)14-20/h2-11,14,22H,12-13,15H2,1H3
InChIKeyPMBONHVIBDSYRJ-UHFFFAOYSA-N
XLogP3.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414463
(3-fluoro-4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7806955
(4-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate
CID 7683582
(2-methoxy-2-oxoethyl) 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16624451
(3-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate
CID 42981634
[2-(dimethylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7806952
methyl 3-[4-(naphthalen-2-ylsulfonylamino)butanoyloxymethyl]benzoate
CID 31396725
cyanomethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414466
[(2R)-1-amino-1-oxopropan-2-yl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414439
N-(3,5-dimethoxyphenyl)-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 9466214
(4-phenylphenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 18226800
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 34872762

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate?
The IUPAC name of (4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate (CID 16577982) is (4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate?
The canonical SMILES for (4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate is COc1ccc(COC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate?
The InChIKey is PMBONHVIBDSYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-26-19-9-6-16(7-10-19)15-27-21(23)12-13-22-28(24,25)20-11-8-17-4-2-3-5-18(17)14-20/h2-11,14,22H,12-13,15H2,1H3.
What are the key properties of (4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate?
(4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate has a molecular weight of 399.47 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 16577982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).