2-methoxy-5-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide

C19H21N3O4S — CID 55855594

IUPAC2-methoxy-5-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C19H21N3O4S/c1-26-18-7-6-16(22(24)25)12-17(18)19(23)20-13-14-2-4-15(5-3-14)21-8-10-27-11-9-21/h2-7,12H,8-11,13H2,1H3,(H,20,23)
InChIKeySBWJXMKYYKPRCU-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.09
Rot. Bonds6

About 2-methoxy-5-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide

2-methoxy-5-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide (PubChem CID 55855594) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-methoxy-5-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-methoxy-5-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide
PubChem CID55855594
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name2-methoxy-5-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C19H21N3O4S/c1-26-18-7-6-16(22(24)25)12-17(18)19(23)20-13-14-2-4-15(5-3-14)21-8-10-27-11-9-21/h2-7,12H,8-11,13H2,1H3,(H,20,23)
InChIKeySBWJXMKYYKPRCU-UHFFFAOYSA-N
XLogP3.09
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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

2-methoxy-5-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 25498860
2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8546210
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxy-5-nitrobenzamide
CID 55857984
4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide
CID 55854679
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 39971109
2-methoxy-N-[(2-methoxyphenyl)methyl]-5-nitrobenzamide
CID 9270256
2-methoxy-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide
CID 9481549
2-methoxy-5-nitro-N-prop-2-ynylbenzamide
CID 18110111
2-methoxy-5-nitro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 46592392
N-[(2-chlorophenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 9209754
N-[2-(4-fluorophenyl)ethyl]-2-methoxy-5-nitrobenzamide
CID 9210501
N-(2-chloroprop-2-enyl)-2-methoxy-5-nitrobenzamide
CID 113238601

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide?
The IUPAC name of 2-methoxy-5-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide (CID 55855594) is 2-methoxy-5-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide.
What is the SMILES notation for 2-methoxy-5-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide?
The canonical SMILES for 2-methoxy-5-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide is COc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(N2CCSCC2)cc1.
What is the InChIKey of 2-methoxy-5-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide?
The InChIKey is SBWJXMKYYKPRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-26-18-7-6-16(22(24)25)12-17(18)19(23)20-13-14-2-4-15(5-3-14)21-8-10-27-11-9-21/h2-7,12H,8-11,13H2,1H3,(H,20,23).
What are the key properties of 2-methoxy-5-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide?
2-methoxy-5-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide has a molecular weight of 387.46 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide is sourced from PubChem (CID 55855594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).