(4-methylsulfanylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate

C19H20N2O5S — CID 7404291

IUPAC(4-methylsulfanylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
SMILESCSc1ccc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C19H20N2O5S/c1-27-16-5-2-14(3-6-16)13-26-19(22)17-12-15(21(23)24)4-7-18(17)20-8-10-25-11-9-20/h2-7,12H,8-11,13H2,1H3
InChIKeyVPXGOSNPXCNGAI-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.51
Rot. Bonds6

About (4-methylsulfanylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate

(4-methylsulfanylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 7404291) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID7404291
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name(4-methylsulfanylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
SMILESCSc1ccc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C19H20N2O5S/c1-27-16-5-2-14(3-6-16)13-26-19(22)17-12-15(21(23)24)4-7-18(17)20-8-10-25-11-9-20/h2-7,12H,8-11,13H2,1H3
InChIKeyVPXGOSNPXCNGAI-UHFFFAOYSA-N
XLogP3.51
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

Ethyl 2-(4-morpholinyl)-5-[(2-thienylmethyl)amino]benzoate
CID 3162053
Methyl 2-(4-benzylpiperazin-1-yl)-5-nitrobenzoate
CID 2764311
Ethyl 5-ethyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 2876601
Methyl 2-(4-morpholinyl)-5-[(2-thienylmethyl)amino]benzoate
CID 666194
Methyl 5-{[(4-isopropylphenyl)sulfonyl]amino}-2-morpholinobenzoate
CID 2810085
[2-(4-Fluorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 5059869
[2-(4-Ethylphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404129
[2-(Benzylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404239
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404270
Phenacyl 2-morpholin-4-yl-5-nitrobenzoate
CID 7404285
(2,5-Dimethylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 9105468
[2-(4-Acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16796841

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of (4-methylsulfanylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate (CID 7404291) is (4-methylsulfanylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate is CSc1ccc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is VPXGOSNPXCNGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-27-16-5-2-14(3-6-16)13-26-19(22)17-12-15(21(23)24)4-7-18(17)20-8-10-25-11-9-20/h2-7,12H,8-11,13H2,1H3.
What are the key properties of (4-methylsulfanylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate?
(4-methylsulfanylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 388.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 7404291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).