N-(2-cyclopropyl-2-hydroxyethyl)-2-(4-nitrophenyl)sulfanylacetamide

C13H16N2O4S — CID 63295381

IUPACN-(2-cyclopropyl-2-hydroxyethyl)-2-(4-nitrophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NCC(O)C1CC1
InChIInChI=1S/C13H16N2O4S/c16-12(9-1-2-9)7-14-13(17)8-20-11-5-3-10(4-6-11)15(18)19/h3-6,9,12,16H,1-2,7-8H2,(H,14,17)
InChIKeySFGYIYWJPVDDAD-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.57
Rot. Bonds7

About N-(2-cyclopropyl-2-hydroxyethyl)-2-(4-nitrophenyl)sulfanylacetamide

N-(2-cyclopropyl-2-hydroxyethyl)-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 63295381) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-(2-cyclopropyl-2-hydroxyethyl)-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyclopropyl-2-hydroxyethyl)-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID63295381
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC NameN-(2-cyclopropyl-2-hydroxyethyl)-2-(4-nitrophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NCC(O)C1CC1
InChIInChI=1S/C13H16N2O4S/c16-12(9-1-2-9)7-14-13(17)8-20-11-5-3-10(4-6-11)15(18)19/h3-6,9,12,16H,1-2,7-8H2,(H,14,17)
InChIKeySFGYIYWJPVDDAD-UHFFFAOYSA-N
XLogP1.57
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyl-2-hydroxyethyl)-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-(2-cyclopropyl-2-hydroxyethyl)-2-(4-nitrophenyl)sulfanylacetamide (CID 63295381) is N-(2-cyclopropyl-2-hydroxyethyl)-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-(2-cyclopropyl-2-hydroxyethyl)-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-(2-cyclopropyl-2-hydroxyethyl)-2-(4-nitrophenyl)sulfanylacetamide is O=C(CSc1ccc([N+](=O)[O-])cc1)NCC(O)C1CC1.
What is the InChIKey of N-(2-cyclopropyl-2-hydroxyethyl)-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is SFGYIYWJPVDDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c16-12(9-1-2-9)7-14-13(17)8-20-11-5-3-10(4-6-11)15(18)19/h3-6,9,12,16H,1-2,7-8H2,(H,14,17).
What are the key properties of N-(2-cyclopropyl-2-hydroxyethyl)-2-(4-nitrophenyl)sulfanylacetamide?
N-(2-cyclopropyl-2-hydroxyethyl)-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 296.35 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-2-hydroxyethyl)-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 63295381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).