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

C20H24N2O4S — CID 39117300

IUPACN-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-propan-2-ylacetamide
SMILESCOc1ccc(CSCC(=O)N(Cc2ccccc2)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N2O4S/c1-15(2)21(12-16-7-5-4-6-8-16)20(23)14-27-13-17-9-10-19(26-3)18(11-17)22(24)25/h4-11,15H,12-14H2,1-3H3
InChIKeyNWWBCAJWJRFZMM-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.27
Rot. Bonds9

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

N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-propan-2-ylacetamide (PubChem CID 39117300) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-propan-2-ylacetamide
PubChem CID39117300
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC NameN-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-propan-2-ylacetamide
SMILESCOc1ccc(CSCC(=O)N(Cc2ccccc2)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N2O4S/c1-15(2)21(12-16-7-5-4-6-8-16)20(23)14-27-13-17-9-10-19(26-3)18(11-17)22(24)25/h4-11,15H,12-14H2,1-3H3
InChIKeyNWWBCAJWJRFZMM-UHFFFAOYSA-N
XLogP4.27
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.27
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

N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide
CID 55605979
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenyl-N-prop-2-enylacetamide
CID 55608691
2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119205758
N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-propan-2-ylacetamide
CID 7473394
4-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-methylamino]butanoic acid
CID 119172636
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide
CID 46546116
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
(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 119193744
1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66218983
N-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide
CID 30099872
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-propan-2-ylacetamide (CID 39117300) is N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-propan-2-ylacetamide is COc1ccc(CSCC(=O)N(Cc2ccccc2)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-propan-2-ylacetamide?
The InChIKey is NWWBCAJWJRFZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-15(2)21(12-16-7-5-4-6-8-16)20(23)14-27-13-17-9-10-19(26-3)18(11-17)22(24)25/h4-11,15H,12-14H2,1-3H3.
What are the key properties of N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-propan-2-ylacetamide?
N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-propan-2-ylacetamide has a molecular weight of 388.49 g/mol, XLogP of 4.27, 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-propan-2-ylacetamide is sourced from PubChem (CID 39117300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).