2-(2-aminobutylsulfanyl)-N-(4-nitrophenyl)acetamide

C12H17N3O3S — CID 66229400

IUPAC2-(2-aminobutylsulfanyl)-N-(4-nitrophenyl)acetamide
SMILESCCC(N)CSCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O3S/c1-2-9(13)7-19-8-12(16)14-10-3-5-11(6-4-10)15(17)18/h3-6,9H,2,7-8,13H2,1H3,(H,14,16)
InChIKeyKXIAVHWPMROZEI-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.00
Rot. Bonds7

About 2-(2-aminobutylsulfanyl)-N-(4-nitrophenyl)acetamide

2-(2-aminobutylsulfanyl)-N-(4-nitrophenyl)acetamide (PubChem CID 66229400) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-(2-aminobutylsulfanyl)-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(2-aminobutylsulfanyl)-N-(4-nitrophenyl)acetamide
PubChem CID66229400
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-(2-aminobutylsulfanyl)-N-(4-nitrophenyl)acetamide
SMILESCCC(N)CSCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O3S/c1-2-9(13)7-19-8-12(16)14-10-3-5-11(6-4-10)15(17)18/h3-6,9H,2,7-8,13H2,1H3,(H,14,16)
InChIKeyKXIAVHWPMROZEI-UHFFFAOYSA-N
XLogP2.00
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.00
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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Related Compounds

N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
N-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 882447
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
2-(2-fluorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 7965036
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-(4-nitrophenyl)acetamide
CID 49313212
2-nitro-N-(4-nitrophenyl)acetamide
CID 19743312
2-(4-hydroxyphenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 61032368
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132278
2-aminooxy-N-(4-nitrophenyl)acetamide
CID 159220259
N-(4-nitrophenyl)hexadecanamide
CID 14087849

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutylsulfanyl)-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-(2-aminobutylsulfanyl)-N-(4-nitrophenyl)acetamide (CID 66229400) is 2-(2-aminobutylsulfanyl)-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(2-aminobutylsulfanyl)-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-(2-aminobutylsulfanyl)-N-(4-nitrophenyl)acetamide is CCC(N)CSCC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(2-aminobutylsulfanyl)-N-(4-nitrophenyl)acetamide?
The InChIKey is KXIAVHWPMROZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-2-9(13)7-19-8-12(16)14-10-3-5-11(6-4-10)15(17)18/h3-6,9H,2,7-8,13H2,1H3,(H,14,16).
What are the key properties of 2-(2-aminobutylsulfanyl)-N-(4-nitrophenyl)acetamide?
2-(2-aminobutylsulfanyl)-N-(4-nitrophenyl)acetamide has a molecular weight of 283.35 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutylsulfanyl)-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 66229400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).