[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate

C25H26N2O6S — CID 16556432

IUPAC[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C25H26N2O6S/c1-2-5-24(29)27-21-11-8-19(9-12-21)23(28)17-33-25(30)14-15-26-34(31,32)22-13-10-18-6-3-4-7-20(18)16-22/h3-4,6-13,16,26H,2,5,14-15,17H2,1H3,(H,27,29)
InChIKeyFMIWHRZMGWRXBE-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.67
Rot. Bonds11

About [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate (PubChem CID 16556432) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
PubChem CID16556432
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C25H26N2O6S/c1-2-5-24(29)27-21-11-8-19(9-12-21)23(28)17-33-25(30)14-15-26-34(31,32)22-13-10-18-6-3-4-7-20(18)16-22/h3-4,6-13,16,26H,2,5,14-15,17H2,1H3,(H,27,29)
InChIKeyFMIWHRZMGWRXBE-UHFFFAOYSA-N
XLogP3.67
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(naphthalen-2-ylsulfonylamino)propanoylamino]-N-propylbenzamide
CID 55948759
(2-methoxy-2-oxoethyl) 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16624451
[2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 8676628
3-(naphthalen-2-ylsulfonylamino)-N-phenylpropanamide
CID 9340894
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 32940101
[2-(dimethylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7806952
[2-(4-ethylphenyl)-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 30666166
phenacyl 4-(naphthalen-2-ylamino)-4-oxobutanoate
CID 2268864
N-(4-methylsulfanylphenyl)-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 9179638
N-(3,5-dimethoxyphenyl)-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 9466214
cyanomethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414466
benzyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414463

Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate?
The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate (CID 16556432) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate?
The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate is CCCC(=O)Nc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate?
The InChIKey is FMIWHRZMGWRXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-2-5-24(29)27-21-11-8-19(9-12-21)23(28)17-33-25(30)14-15-26-34(31,32)22-13-10-18-6-3-4-7-20(18)16-22/h3-4,6-13,16,26H,2,5,14-15,17H2,1H3,(H,27,29).
What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate?
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate has a molecular weight of 482.56 g/mol, XLogP of 3.67, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 16556432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).