2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide

C17H18N2O3S — CID 26518310

IUPAC2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NCCCc1ccccc1
InChIInChI=1S/C17H18N2O3S/c20-17(18-12-4-7-14-5-2-1-3-6-14)13-23-16-10-8-15(9-11-16)19(21)22/h1-3,5-6,8-11H,4,7,12-13H2,(H,18,20)
InChIKeyXVHLDJXILYJVKK-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.44
Rot. Bonds8

About 2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide

2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide (PubChem CID 26518310) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide
PubChem CID26518310
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NCCCc1ccccc1
InChIInChI=1S/C17H18N2O3S/c20-17(18-12-4-7-14-5-2-1-3-6-14)13-23-16-10-8-15(9-11-16)19(21)22/h1-3,5-6,8-11H,4,7,12-13H2,(H,18,20)
InChIKeyXVHLDJXILYJVKK-UHFFFAOYSA-N
XLogP3.44
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-phenylpropyl)-2-phenylsulfanylacetamide
CID 2098867
2-(4-nitrophenyl)-N-(3-phenylpropyl)acetamide
CID 3684715
[4-[2-[2-(4-nitrophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamic acid
CID 69386423
2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26594277
N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
CID 119502828
1-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea
CID 22831033
N-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
CID 119507831
1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one
CID 43801519
N-[3-(4-chlorophenyl)propyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 99999193
N-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide
CID 51153170
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
2-(4-nitrophenyl)sulfanyl-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 41288200

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide (CID 26518310) is 2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide is O=C(CSc1ccc([N+](=O)[O-])cc1)NCCCc1ccccc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide?
The InChIKey is XVHLDJXILYJVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-17(18-12-4-7-14-5-2-1-3-6-14)13-23-16-10-8-15(9-11-16)19(21)22/h1-3,5-6,8-11H,4,7,12-13H2,(H,18,20).
What are the key properties of 2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide?
2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide has a molecular weight of 330.41 g/mol, XLogP of 3.44, 8 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-(3-phenylpropyl)acetamide is sourced from PubChem (CID 26518310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).