N-[2-(4-chlorophenyl)sulfanylethyl]-2-[1-(2-methoxyphenyl)ethylamino]acetamide;oxalic acid

C21H25ClN2O6S — CID 47010932

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-2-[1-(2-methoxyphenyl)ethylamino]acetamide;oxalic acid
SMILESCOc1ccccc1C(C)NCC(=O)NCCSc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H23ClN2O2S.C2H2O4/c1-14(17-5-3-4-6-18(17)24-2)22-13-19(23)21-11-12-25-16-9-7-15(20)8-10-16;3-1(4)2(5)6/h3-10,14,22H,11-13H2,1-2H3,(H,21,23);(H,3,4)(H,5,6)
InChIKeyVMOUIYNIIWZNNX-UHFFFAOYSA-N
MW468.96 g/mol
LogP3.06
Rot. Bonds9

About N-[2-(4-chlorophenyl)sulfanylethyl]-2-[1-(2-methoxyphenyl)ethylamino]acetamide;oxalic acid

N-[2-(4-chlorophenyl)sulfanylethyl]-2-[1-(2-methoxyphenyl)ethylamino]acetamide;oxalic acid (PubChem CID 47010932) has the molecular formula C21H25ClN2O6S and a molecular weight of 468.96 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-2-[1-(2-methoxyphenyl)ethylamino]acetamide;oxalic acid.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-[1-(2-methoxyphenyl)ethylamino]acetamide;oxalic acid
PubChem CID47010932
Molecular FormulaC21H25ClN2O6S
Molecular Weight468.96 g/mol
Exact Mass468.11
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-[1-(2-methoxyphenyl)ethylamino]acetamide;oxalic acid
SMILESCOc1ccccc1C(C)NCC(=O)NCCSc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H23ClN2O2S.C2H2O4/c1-14(17-5-3-4-6-18(17)24-2)22-13-19(23)21-11-12-25-16-9-7-15(20)8-10-16;3-1(4)2(5)6/h3-10,14,22H,11-13H2,1-2H3,(H,21,23);(H,3,4)(H,5,6)
InChIKeyVMOUIYNIIWZNNX-UHFFFAOYSA-N
XLogP3.06
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)sulfanyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]propanamide
CID 26618385
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 8636999
2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
CID 26882671
2-(4-chlorophenyl)sulfanyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 26882670
N-butyl-2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]acetamide
CID 81386987
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 8872357
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea
CID 27871847
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2-methoxyphenyl)ethylamino]acetamide;oxalic acid
CID 47006554
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 9335503
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119691382
(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 2176452
N-[2-(2-methoxyphenoxy)ethyl]-2-[[(1R)-1-naphthalen-1-ylethyl]amino]acetamide
CID 8695450

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[1-(2-methoxyphenyl)ethylamino]acetamide;oxalic acid?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[1-(2-methoxyphenyl)ethylamino]acetamide;oxalic acid (CID 47010932) is N-[2-(4-chlorophenyl)sulfanylethyl]-2-[1-(2-methoxyphenyl)ethylamino]acetamide;oxalic acid.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[1-(2-methoxyphenyl)ethylamino]acetamide;oxalic acid?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[1-(2-methoxyphenyl)ethylamino]acetamide;oxalic acid is COc1ccccc1C(C)NCC(=O)NCCSc1ccc(Cl)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[1-(2-methoxyphenyl)ethylamino]acetamide;oxalic acid?
The InChIKey is VMOUIYNIIWZNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2S.C2H2O4/c1-14(17-5-3-4-6-18(17)24-2)22-13-19(23)21-11-12-25-16-9-7-15(20)8-10-16;3-1(4)2(5)6/h3-10,14,22H,11-13H2,1-2H3,(H,21,23);(H,3,4)(H,5,6).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[1-(2-methoxyphenyl)ethylamino]acetamide;oxalic acid?
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[1-(2-methoxyphenyl)ethylamino]acetamide;oxalic acid has a molecular weight of 468.96 g/mol, XLogP of 3.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[1-(2-methoxyphenyl)ethylamino]acetamide;oxalic acid is sourced from PubChem (CID 47010932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).