2-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide

C17H23N3O5S — CID 3490832

IUPAC2-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCC(C)C(SCC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)N1CCOCC1
InChIInChI=1S/C17H23N3O5S/c1-12(2)16(17(22)19-7-9-25-10-8-19)26-11-15(21)18-13-5-3-4-6-14(13)20(23)24/h3-6,12,16H,7-11H2,1-2H3,(H,18,21)
InChIKeyFMUCFHKWEUZKGY-UHFFFAOYSA-N
MW381.45 g/mol
LogP2.15
Rot. Bonds7

About 2-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide

2-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 3490832) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID3490832
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name2-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCC(C)C(SCC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)N1CCOCC1
InChIInChI=1S/C17H23N3O5S/c1-12(2)16(17(22)19-7-9-25-10-8-19)26-11-15(21)18-13-5-3-4-6-14(13)20(23)24/h3-6,12,16H,7-11H2,1-2H3,(H,18,21)
InChIKeyFMUCFHKWEUZKGY-UHFFFAOYSA-N
XLogP2.15
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(2-aminopropylsulfanyl)-N-(2-nitrophenyl)acetamide
CID 66219199
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
2-(3-amino-2-methylpropyl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 66226752
2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 55385783
2-(4-ethylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide
CID 22199010
(Z)-2-(morpholine-4-carbonyl)-3-(2-nitroanilino)prop-2-enenitrile
CID 108843552
N-(4-acetamidophenyl)-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanamide
CID 3304381
N-(3-morpholin-4-ylpropyl)-N'-(2-nitrophenyl)oxamide
CID 7585342
3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43238017
2-(2-chlorophenyl)sulfanyl-3-methyl-1-morpholin-4-ylbutan-1-one
CID 86921488
2-(3-hydroxyphenyl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 104590183
2-cyano-N-(2-nitrophenyl)acetamide
CID 2792625

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide (CID 3490832) is 2-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide is CC(C)C(SCC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)N1CCOCC1.
What is the InChIKey of 2-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is FMUCFHKWEUZKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-12(2)16(17(22)19-7-9-25-10-8-19)26-11-15(21)18-13-5-3-4-6-14(13)20(23)24/h3-6,12,16H,7-11H2,1-2H3,(H,18,21).
What are the key properties of 2-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
2-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 381.45 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 3490832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).