ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate

C17H23N3O6S — CID 23857579

IUPACethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(=O)NCCN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O6S/c1-2-26-16(21)12-27-15-4-3-13(11-14(15)20(23)24)17(22)18-5-6-19-7-9-25-10-8-19/h3-4,11H,2,5-10,12H2,1H3,(H,18,22)
InChIKeyKNIYGWAZRXNJOJ-UHFFFAOYSA-N
MW397.45 g/mol
LogP1.31
Rot. Bonds9

About ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate

ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate (PubChem CID 23857579) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate
PubChem CID23857579
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Nameethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(=O)NCCN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O6S/c1-2-26-16(21)12-27-15-4-3-13(11-14(15)20(23)24)17(22)18-5-6-19-7-9-25-10-8-19/h3-4,11H,2,5-10,12H2,1H3,(H,18,22)
InChIKeyKNIYGWAZRXNJOJ-UHFFFAOYSA-N
XLogP1.31
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl N-(3-nitrobenzoyl)methioninate
CID 2841721
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(4-fluorophenyl)thio]-3-nitrobenzamide
CID 4095323
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3,5-dinitrobenzamide
CID 4158180
N-[(4-methylsulfanylphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 141753612
N-isopropyl-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
CID 1475016
N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide
CID 2450723
2-[(3-Nitro-4-phenylsulfanylbenzoyl)amino]acetic acid
CID 2564867
N-allyl-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
CID 2767724
4-ethyl-N-(3-morpholin-4-ylpropyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3238636
N-[2-(morpholin-4-yl)-2-(thiophen-2-yl)ethyl]-4-nitrobenzamide
CID 3416523
4-{4-[(2,5-Difluorophenyl)methanesulfonyl]-3-nitrobenzoyl}morpholine
CID 3595025
4-[(3-chlorophenyl)thio]-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
CID 4088939

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate (CID 23857579) is ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate is CCOC(=O)CSc1ccc(C(=O)NCCN2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate?
The InChIKey is KNIYGWAZRXNJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-2-26-16(21)12-27-15-4-3-13(11-14(15)20(23)24)17(22)18-5-6-19-7-9-25-10-8-19/h3-4,11H,2,5-10,12H2,1H3,(H,18,22).
What are the key properties of ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate?
ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate has a molecular weight of 397.45 g/mol, XLogP of 1.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate is sourced from PubChem (CID 23857579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).