N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide

C13H17N3O4S — CID 46653051

IUPACN-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC(=O)NCCNC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O4S/c1-9(13(18)15-8-7-14-10(2)17)21-12-5-3-11(4-6-12)16(19)20/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,18)
InChIKeySZVDUKQFDOITER-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.33
Rot. Bonds7

About N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide

N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 46653051) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID46653051
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC NameN-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC(=O)NCCNC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O4S/c1-9(13(18)15-8-7-14-10(2)17)21-12-5-3-11(4-6-12)16(19)20/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,18)
InChIKeySZVDUKQFDOITER-UHFFFAOYSA-N
XLogP1.33
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 9308962
2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 84941999
2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide
CID 60557749
N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 42916165
N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46599950
2-(4-nitrophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119446039
N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 56792645
(2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid
CID 120694391
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide
CID 43297387
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
N-(dicyclopropylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 24620724

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide (CID 46653051) is N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide is CC(=O)NCCNC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is SZVDUKQFDOITER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-9(13(18)15-8-7-14-10(2)17)21-12-5-3-11(4-6-12)16(19)20/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,18).
What are the key properties of N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide?
N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 311.36 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 46653051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).