N-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C16H20N2O3S — CID 2897606

IUPACN-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)NC1CC2CCC1C2
InChIInChI=1S/C16H20N2O3S/c19-16(17-15-8-12-1-4-13(15)7-12)10-22-9-11-2-5-14(6-3-11)18(20)21/h2-3,5-6,12-13,15H,1,4,7-10H2,(H,17,19)
InChIKeyXJMWFVSZQMKZIL-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.13
Rot. Bonds6

About N-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 2897606) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID2897606
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC NameN-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)NC1CC2CCC1C2
InChIInChI=1S/C16H20N2O3S/c19-16(17-15-8-12-1-4-13(15)7-12)10-22-9-11-2-5-14(6-3-11)18(20)21/h2-3,5-6,12-13,15H,1,4,7-10H2,(H,17,19)
InChIKeyXJMWFVSZQMKZIL-UHFFFAOYSA-N
XLogP3.13
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 2897606) is N-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide is O=C(CSCc1ccc([N+](=O)[O-])cc1)NC1CC2CCC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is XJMWFVSZQMKZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c19-16(17-15-8-12-1-4-13(15)7-12)10-22-9-11-2-5-14(6-3-11)18(20)21/h2-3,5-6,12-13,15H,1,4,7-10H2,(H,17,19).
What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 320.41 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 2897606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).