2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide

C23H28N2O6S — CID 55969031

IUPAC2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccccc1CN(CC1CCCO1)C(=O)CSCc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C23H28N2O6S/c1-29-21-8-4-3-6-18(21)13-24(14-19-7-5-11-31-19)23(26)16-32-15-17-9-10-22(30-2)20(12-17)25(27)28/h3-4,6,8-10,12,19H,5,7,11,13-16H2,1-2H3
InChIKeyYZLDJAQVBBPUJG-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.05
Rot. Bonds11

About 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 55969031) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID55969031
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccccc1CN(CC1CCCO1)C(=O)CSCc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C23H28N2O6S/c1-29-21-8-4-3-6-18(21)13-24(14-19-7-5-11-31-19)23(26)16-32-15-17-9-10-22(30-2)20(12-17)25(27)28/h3-4,6,8-10,12,19H,5,7,11,13-16H2,1-2H3
InChIKeyYZLDJAQVBBPUJG-UHFFFAOYSA-N
XLogP4.05
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 55968507
2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119205758
1-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea
CID 60501793
2-(cyclopropylmethylamino)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 119729703
5-chloro-2-methoxy-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 55967862
N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide
CID 55605979
4-amino-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 119729693
3-iodo-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 55967993
N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 39117300
4-ethoxy-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 55968249
5-fluoro-N-[(2-methoxyphenyl)methyl]-2-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 55969027
2-(2-methoxyethylamino)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 119729719

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide (CID 55969031) is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide is COc1ccccc1CN(CC1CCCO1)C(=O)CSCc1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is YZLDJAQVBBPUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-29-21-8-4-3-6-18(21)13-24(14-19-7-5-11-31-19)23(26)16-32-15-17-9-10-22(30-2)20(12-17)25(27)28/h3-4,6,8-10,12,19H,5,7,11,13-16H2,1-2H3.
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 460.55 g/mol, XLogP of 4.05, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 55969031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).