N-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide

C13H18N2O3S — CID 4269008

IUPACN-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide
SMILESCCCCSC(NC(C)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3S/c1-3-4-8-19-13(14-10(2)16)11-6-5-7-12(9-11)15(17)18/h5-7,9,13H,3-4,8H2,1-2H3,(H,14,16)
InChIKeyCHPXJVIQGXXHKL-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.26
Rot. Bonds7

About N-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide

N-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide (PubChem CID 4269008) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is N-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide
PubChem CID4269008
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC NameN-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide
SMILESCCCCSC(NC(C)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3S/c1-3-4-8-19-13(14-10(2)16)11-6-5-7-12(9-11)15(17)18/h5-7,9,13H,3-4,8H2,1-2H3,(H,14,16)
InChIKeyCHPXJVIQGXXHKL-UHFFFAOYSA-N
XLogP3.26
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

2-acetamido-N-butyl-N-methyl-3-(3-nitrophenyl)sulfanylpropanamide
CID 3927695
methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate
CID 10474494
[(1R,2R)-2-nitro-1-(3-nitrophenyl)-2-propylsulfanylethyl] acetate
CID 135012601
2-(3-nitrophenyl)heptanoic acid
CID 22640684
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131
N-(1-aminohexan-2-yl)-3-nitrobenzamide
CID 80698081
methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246
[1-[(R)-(3-nitrophenyl)-(pentanoylamino)methyl]naphthalen-2-yl] acetate
CID 7409760
2-(3-nitrophenyl)pentanamide
CID 142403572
N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide
CID 171883148
2-ethyl-N-[1-(3-nitrophenyl)ethyl]hexan-1-amine
CID 43082177

Frequently Asked Questions

What is the IUPAC name of N-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide?
The IUPAC name of N-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide (CID 4269008) is N-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide.
What is the SMILES notation for N-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide?
The canonical SMILES for N-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide is CCCCSC(NC(C)=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide?
The InChIKey is CHPXJVIQGXXHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-4-8-19-13(14-10(2)16)11-6-5-7-12(9-11)15(17)18/h5-7,9,13H,3-4,8H2,1-2H3,(H,14,16).
What are the key properties of N-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide?
N-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide has a molecular weight of 282.37 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 4269008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).