N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide

C23H22N2O4S — CID 55605979

IUPACN-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide
SMILESCOc1ccc(CSCC(=O)N(Cc2ccccc2)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H22N2O4S/c1-29-22-13-12-19(14-21(22)25(27)28)16-30-17-23(26)24(20-10-6-3-7-11-20)15-18-8-4-2-5-9-18/h2-14H,15-17H2,1H3
InChIKeyYKDMEXGDNHKJOQ-UHFFFAOYSA-N
MW422.51 g/mol
LogP5.07
Rot. Bonds9

About N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide

N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide (PubChem CID 55605979) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide
PubChem CID55605979
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC NameN-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide
SMILESCOc1ccc(CSCC(=O)N(Cc2ccccc2)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H22N2O4S/c1-29-22-13-12-19(14-21(22)25(27)28)16-30-17-23(26)24(20-10-6-3-7-11-20)15-18-8-4-2-5-9-18/h2-14H,15-17H2,1H3
InChIKeyYKDMEXGDNHKJOQ-UHFFFAOYSA-N
XLogP5.07
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenyl-N-prop-2-enylacetamide
CID 55608691
N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 39117300
N-(furan-2-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 55606670
2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119205758
4-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-methylamino]butanoic acid
CID 119172636
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 55607439
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide
CID 46546116
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 55969031
(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 119193744
2-amino-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
CID 60929864

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide?
The IUPAC name of N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide (CID 55605979) is N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide.
What is the SMILES notation for N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide?
The canonical SMILES for N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide is COc1ccc(CSCC(=O)N(Cc2ccccc2)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide?
The InChIKey is YKDMEXGDNHKJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-29-22-13-12-19(14-21(22)25(27)28)16-30-17-23(26)24(20-10-6-3-7-11-20)15-18-8-4-2-5-9-18/h2-14H,15-17H2,1H3.
What are the key properties of N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide?
N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide has a molecular weight of 422.51 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide is sourced from PubChem (CID 55605979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).