[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

C29H32N2O7S — CID 4565875

IUPAC[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C29H32N2O7S/c1-36-26-13-12-25(20-27(26)39(34,35)31-16-18-37-19-17-31)29(33)38-22-28(32)30(21-24-10-6-3-7-11-24)15-14-23-8-4-2-5-9-23/h2-13,20H,14-19,21-22H2,1H3
InChIKeyNHPLPUWZUAMKJB-UHFFFAOYSA-N
MW552.65 g/mol
LogP3.14
Rot. Bonds11

About [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 4565875) has the molecular formula C29H32N2O7S and a molecular weight of 552.65 g/mol. Its IUPAC name is [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
PubChem CID4565875
Molecular FormulaC29H32N2O7S
Molecular Weight552.65 g/mol
Exact Mass552.19
IUPAC Name[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C29H32N2O7S/c1-36-26-13-12-25(20-27(26)39(34,35)31-16-18-37-19-17-31)29(33)38-22-28(32)30(21-24-10-6-3-7-11-24)15-14-23-8-4-2-5-9-23/h2-13,20H,14-19,21-22H2,1H3
InChIKeyNHPLPUWZUAMKJB-UHFFFAOYSA-N
XLogP3.14
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate with MolForge

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Related Compounds

[2-(4-butylphenyl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42985506
N-benzyl-4-methoxy-N-(4-methylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 24979784
2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 17460667
propyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 27000014
[2-(3-ethylanilino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42971588
[2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509189
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028380
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 25337775
[2-(2,5-diethylphenyl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42986055
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 18267673
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 4854960
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7872740

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (CID 4565875) is [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(C(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is NHPLPUWZUAMKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O7S/c1-36-26-13-12-25(20-27(26)39(34,35)31-16-18-37-19-17-31)29(33)38-22-28(32)30(21-24-10-6-3-7-11-24)15-14-23-8-4-2-5-9-23/h2-13,20H,14-19,21-22H2,1H3.
What are the key properties of [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 552.65 g/mol, XLogP of 3.14, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4565875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).