2-(4-nitrophenyl)sulfanyl-N-[(1-phenylcyclopropyl)methyl]acetamide

C18H18N2O3S — CID 41288200

IUPAC2-(4-nitrophenyl)sulfanyl-N-[(1-phenylcyclopropyl)methyl]acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C18H18N2O3S/c21-17(12-24-16-8-6-15(7-9-16)20(22)23)19-13-18(10-11-18)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,19,21)
InChIKeyDKJAXQREEAYFPS-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.53
Rot. Bonds7

About 2-(4-nitrophenyl)sulfanyl-N-[(1-phenylcyclopropyl)methyl]acetamide

2-(4-nitrophenyl)sulfanyl-N-[(1-phenylcyclopropyl)methyl]acetamide (PubChem CID 41288200) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-N-[(1-phenylcyclopropyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-N-[(1-phenylcyclopropyl)methyl]acetamide
PubChem CID41288200
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-(4-nitrophenyl)sulfanyl-N-[(1-phenylcyclopropyl)methyl]acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C18H18N2O3S/c21-17(12-24-16-8-6-15(7-9-16)20(22)23)19-13-18(10-11-18)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,19,21)
InChIKeyDKJAXQREEAYFPS-UHFFFAOYSA-N
XLogP3.53
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.53
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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Related Compounds

N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylacetamide
CID 75538689
4-nitro-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 16601996
2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 26518310
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide
CID 1317844
N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
CID 119502828
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 83031881
N-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide
CID 51153170
N-(2-cyclopropyl-2-hydroxyethyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 63295381
2-amino-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 110459326
1-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea
CID 22831033
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 55525095

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[(1-phenylcyclopropyl)methyl]acetamide?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[(1-phenylcyclopropyl)methyl]acetamide (CID 41288200) is 2-(4-nitrophenyl)sulfanyl-N-[(1-phenylcyclopropyl)methyl]acetamide.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-N-[(1-phenylcyclopropyl)methyl]acetamide?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-N-[(1-phenylcyclopropyl)methyl]acetamide is O=C(CSc1ccc([N+](=O)[O-])cc1)NCC1(c2ccccc2)CC1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-N-[(1-phenylcyclopropyl)methyl]acetamide?
The InChIKey is DKJAXQREEAYFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c21-17(12-24-16-8-6-15(7-9-16)20(22)23)19-13-18(10-11-18)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,19,21).
What are the key properties of 2-(4-nitrophenyl)sulfanyl-N-[(1-phenylcyclopropyl)methyl]acetamide?
2-(4-nitrophenyl)sulfanyl-N-[(1-phenylcyclopropyl)methyl]acetamide has a molecular weight of 342.42 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-N-[(1-phenylcyclopropyl)methyl]acetamide is sourced from PubChem (CID 41288200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).