[2-(cyclopentylamino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate

C26H28N2O6S — CID 3253630

IUPAC[2-(cyclopentylamino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate
SMILESCN(c1ccc(OCC(=O)OCC(=O)NC2CCCC2)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C26H28N2O6S/c1-28(35(31,32)24-15-10-19-6-2-3-7-20(19)16-24)22-11-13-23(14-12-22)33-18-26(30)34-17-25(29)27-21-8-4-5-9-21/h2-3,6-7,10-16,21H,4-5,8-9,17-18H2,1H3,(H,27,29)
InChIKeySYGOHYLKKZSNFB-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.65
Rot. Bonds9

About [2-(cyclopentylamino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate

[2-(cyclopentylamino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate (PubChem CID 3253630) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate
PubChem CID3253630
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate
SMILESCN(c1ccc(OCC(=O)OCC(=O)NC2CCCC2)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C26H28N2O6S/c1-28(35(31,32)24-15-10-19-6-2-3-7-20(19)16-24)22-11-13-23(14-12-22)33-18-26(30)34-17-25(29)27-21-8-4-5-9-21/h2-3,6-7,10-16,21H,4-5,8-9,17-18H2,1H3,(H,27,29)
InChIKeySYGOHYLKKZSNFB-UHFFFAOYSA-N
XLogP3.65
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate (CID 3253630) is [2-(cyclopentylamino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate is CN(c1ccc(OCC(=O)OCC(=O)NC2CCCC2)cc1)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate?
The InChIKey is SYGOHYLKKZSNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-28(35(31,32)24-15-10-19-6-2-3-7-20(19)16-24)22-11-13-23(14-12-22)33-18-26(30)34-17-25(29)27-21-8-4-5-9-21/h2-3,6-7,10-16,21H,4-5,8-9,17-18H2,1H3,(H,27,29).
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate?
[2-(cyclopentylamino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate has a molecular weight of 496.59 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylamino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate is sourced from PubChem (CID 3253630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).