ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-naphthalen-1-ylsulfonylamino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetate

C38H34N2O8S2 — CID 154998105

IUPACethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-naphthalen-1-ylsulfonylamino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetate
SMILESCCOC(=O)CN(c1ccc(N(CC(=O)OCC)S(=O)(=O)c2cccc3ccccc23)c2ccccc12)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C38H34N2O8S2/c1-3-47-37(41)25-39(49(43,44)35-21-11-15-27-13-5-7-17-29(27)35)33-23-24-34(32-20-10-9-19-31(32)33)40(26-38(42)48-4-2)50(45,46)36-22-12-16-28-14-6-8-18-30(28)36/h5-24H,3-4,25-26H2,1-2H3
InChIKeyBCYGVKVZRSQFPT-UHFFFAOYSA-N
MW710.83 g/mol
LogP6.66
Rot. Bonds12

About ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-naphthalen-1-ylsulfonylamino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetate

ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-naphthalen-1-ylsulfonylamino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetate (PubChem CID 154998105) has the molecular formula C38H34N2O8S2 and a molecular weight of 710.83 g/mol. Its IUPAC name is ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-naphthalen-1-ylsulfonylamino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-naphthalen-1-ylsulfonylamino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetate
PubChem CID154998105
Molecular FormulaC38H34N2O8S2
Molecular Weight710.83 g/mol
Exact Mass710.18
IUPAC Nameethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-naphthalen-1-ylsulfonylamino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetate
SMILESCCOC(=O)CN(c1ccc(N(CC(=O)OCC)S(=O)(=O)c2cccc3ccccc23)c2ccccc12)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C38H34N2O8S2/c1-3-47-37(41)25-39(49(43,44)35-21-11-15-27-13-5-7-17-29(27)35)33-23-24-34(32-20-10-9-19-31(32)33)40(26-38(42)48-4-2)50(45,46)36-22-12-16-28-14-6-8-18-30(28)36/h5-24H,3-4,25-26H2,1-2H3
InChIKeyBCYGVKVZRSQFPT-UHFFFAOYSA-N
XLogP6.66
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.83
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-naphthalen-1-ylsulfonylamino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetate with MolForge

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Related Compounds

ethyl 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate
CID 155007430
ethyl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890076
N,N-dimethyl-2-[methyl(naphthalen-1-ylsulfonyl)amino]acetamide
CID 115684021
2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 154997964
tert-butyl 2-[methyl(naphthalen-1-ylsulfonyl)amino]acetate
CID 3787664
N-propan-2-ylnaphthalene-1-sulfonohydrazide
CID 141255188
ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate
CID 139571145
ethyl 2-(N-methylsulfonylanilino)acetate
CID 5001910
ethyl 2-(N-sulfamoylanilino)acetate
CID 67139831
ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate
CID 164958145
2-[naphthalen-1-ylsulfonyl(propan-2-yl)amino]acetamide
CID 115684041
ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50889932

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-naphthalen-1-ylsulfonylamino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetate?
The IUPAC name of ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-naphthalen-1-ylsulfonylamino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetate (CID 154998105) is ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-naphthalen-1-ylsulfonylamino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-naphthalen-1-ylsulfonylamino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetate?
The canonical SMILES for ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-naphthalen-1-ylsulfonylamino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetate is CCOC(=O)CN(c1ccc(N(CC(=O)OCC)S(=O)(=O)c2cccc3ccccc23)c2ccccc12)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-naphthalen-1-ylsulfonylamino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetate?
The InChIKey is BCYGVKVZRSQFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O8S2/c1-3-47-37(41)25-39(49(43,44)35-21-11-15-27-13-5-7-17-29(27)35)33-23-24-34(32-20-10-9-19-31(32)33)40(26-38(42)48-4-2)50(45,46)36-22-12-16-28-14-6-8-18-30(28)36/h5-24H,3-4,25-26H2,1-2H3.
What are the key properties of ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-naphthalen-1-ylsulfonylamino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetate?
ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-naphthalen-1-ylsulfonylamino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetate has a molecular weight of 710.83 g/mol, XLogP of 6.66, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-naphthalen-1-ylsulfonylamino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetate is sourced from PubChem (CID 154998105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).