N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide

C28H31N3O6S — CID 3257110

IUPACN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(C)cc1
InChIInChI=1S/C28H31N3O6S/c1-4-36-25-18-24(30-12-14-35-15-13-30)26(37-5-2)17-23(25)29-28(32)22-16-20(31(33)34)8-11-27(22)38-21-9-6-19(3)7-10-21/h6-11,16-18H,4-5,12-15H2,1-3H3,(H,29,32)
InChIKeyURDJUNGKHNTIKT-UHFFFAOYSA-N
MW537.64 g/mol
LogP5.94
Rot. Bonds10

About N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide

N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide (PubChem CID 3257110) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide
PubChem CID3257110
Molecular FormulaC28H31N3O6S
Molecular Weight537.64 g/mol
Exact Mass537.19
IUPAC NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(C)cc1
InChIInChI=1S/C28H31N3O6S/c1-4-36-25-18-24(30-12-14-35-15-13-30)26(37-5-2)17-23(25)29-28(32)22-16-20(31(33)34)8-11-27(22)38-21-9-6-19(3)7-10-21/h6-11,16-18H,4-5,12-15H2,1-3H3,(H,29,32)
InChIKeyURDJUNGKHNTIKT-UHFFFAOYSA-N
XLogP5.94
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 5190970
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 55645598
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-fluorobenzamide
CID 2439401
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)naphthalene-1-carboxamide
CID 9079458
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 26413933
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-nitrocyclopropane-1-carboxamide
CID 55771739
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-methoxy-4-methylbenzamide
CID 26690586
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-methylsulfanylacetamide
CID 9079407
(3R)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41307340
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 3686444
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 4820653
3,4-dichloro-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)benzamide
CID 4853152

Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide?
The IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide (CID 3257110) is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide.
What is the SMILES notation for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide?
The canonical SMILES for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(C)cc1.
What is the InChIKey of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide?
The InChIKey is URDJUNGKHNTIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-4-36-25-18-24(30-12-14-35-15-13-30)26(37-5-2)17-23(25)29-28(32)22-16-20(31(33)34)8-11-27(22)38-21-9-6-19(3)7-10-21/h6-11,16-18H,4-5,12-15H2,1-3H3,(H,29,32).
What are the key properties of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide?
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide has a molecular weight of 537.64 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide is sourced from PubChem (CID 3257110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).