ethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate

C25H35NO4S — CID 54147844

IUPACethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCN(Cc1ccc(CCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C25H35NO4S/c1-3-30-25(27)13-9-4-5-10-20-26(31(2,28)29)21-24-18-16-23(17-19-24)15-14-22-11-7-6-8-12-22/h6-8,11-12,16-19H,3-5,9-10,13-15,20-21H2,1-2H3
InChIKeyOFQFZRZVMULWOF-UHFFFAOYSA-N
MW445.63 g/mol
LogP4.75
Rot. Bonds14

About ethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate

ethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate (PubChem CID 54147844) has the molecular formula C25H35NO4S and a molecular weight of 445.63 g/mol. Its IUPAC name is ethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate
PubChem CID54147844
Molecular FormulaC25H35NO4S
Molecular Weight445.63 g/mol
Exact Mass445.23
IUPAC Nameethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCN(Cc1ccc(CCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C25H35NO4S/c1-3-30-25(27)13-9-4-5-10-20-26(31(2,28)29)21-24-18-16-23(17-19-24)15-14-22-11-7-6-8-12-22/h6-8,11-12,16-19H,3-5,9-10,13-15,20-21H2,1-2H3
InChIKeyOFQFZRZVMULWOF-UHFFFAOYSA-N
XLogP4.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-[benzyl(chloro)amino]heptanoate
CID 89017228
3-[benzyl(methylsulfonyl)amino]-N,N-diethylpropanamide
CID 113138656
ethyl N-[2-[benzyl(methylsulfonyl)amino]ethyl]carbamate
CID 113066591
ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate
CID 91713662
3-[benzyl(methylsulfonyl)amino]-N-methyl-N-phenylpropanamide
CID 113138673
ethyl 5-(4-phenoxyphenyl)pentanoate
CID 10494313
N-benzyl-N-(2-hydroxyethyl)methanesulfonamide
CID 3329134
2-[2-[3-[(4-butylphenyl)methyl-methylsulfonylamino]propyl]phenyl]acetic acid
CID 22246796
7-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]heptanoic acid
CID 22246978
N-benzyl-N-methyl-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
CID 7326582
ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098
ethyl 3-[benzyl-[[benzyl-(3-ethoxy-3-oxopropyl)amino]disulfanyl]amino]propanoate
CID 13421161

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate?
The IUPAC name of ethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate (CID 54147844) is ethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate.
What is the SMILES notation for ethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate?
The canonical SMILES for ethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate is CCOC(=O)CCCCCCN(Cc1ccc(CCc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of ethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate?
The InChIKey is OFQFZRZVMULWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4S/c1-3-30-25(27)13-9-4-5-10-20-26(31(2,28)29)21-24-18-16-23(17-19-24)15-14-22-11-7-6-8-12-22/h6-8,11-12,16-19H,3-5,9-10,13-15,20-21H2,1-2H3.
What are the key properties of ethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate?
ethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate has a molecular weight of 445.63 g/mol, XLogP of 4.75, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate is sourced from PubChem (CID 54147844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).