N-[4-amino-5-(2-methylsulfanylethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide

C21H25N5O4S — CID 176659586

IUPACN-[4-amino-5-(2-methylsulfanylethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide
SMILESCSCC/N=C/c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)c(N2CCOCC2)cc1N
InChIInChI=1S/C21H25N5O4S/c1-31-10-5-23-14-16-12-19(20(13-18(16)22)25-6-8-30-9-7-25)24-21(27)15-3-2-4-17(11-15)26(28)29/h2-4,11-14H,5-10,22H2,1H3,(H,24,27)/b23-14+
InChIKeyOLGCZGRNFLMJCV-OEAKJJBVSA-N
MW443.53 g/mol
LogP3.05
Rot. Bonds8

About N-[4-amino-5-(2-methylsulfanylethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide

N-[4-amino-5-(2-methylsulfanylethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide (PubChem CID 176659586) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[4-amino-5-(2-methylsulfanylethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-amino-5-(2-methylsulfanylethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide
PubChem CID176659586
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC NameN-[4-amino-5-(2-methylsulfanylethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide
SMILESCSCC/N=C/c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)c(N2CCOCC2)cc1N
InChIInChI=1S/C21H25N5O4S/c1-31-10-5-23-14-16-12-19(20(13-18(16)22)25-6-8-30-9-7-25)24-21(27)15-3-2-4-17(11-15)26(28)29/h2-4,11-14H,5-10,22H2,1H3,(H,24,27)/b23-14+
InChIKeyOLGCZGRNFLMJCV-OEAKJJBVSA-N
XLogP3.05
TPSA123.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[4-amino-5-(2-methoxyethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide
CID 176659639
N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide
CID 176659573
N-[4-amino-2-(4-fluorophenyl)-5-(2-morpholin-4-ylethyliminomethyl)phenyl]-3-nitrobenzamide
CID 176659618
N-(2-morpholin-4-yl-4-nitrophenyl)-4-nitrobenzamide
CID 17220893
3-butoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220869
N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzamide
CID 6073510
3-chloro-4-methyl-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220829
(2-morpholin-4-yl-2-oxoethyl) 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324212
4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220839
4-methoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220849
N-morpholin-4-yl-3-nitrobenzamide
CID 871425
N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 4655333

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-(2-methylsulfanylethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-amino-5-(2-methylsulfanylethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide (CID 176659586) is N-[4-amino-5-(2-methylsulfanylethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-amino-5-(2-methylsulfanylethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-amino-5-(2-methylsulfanylethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide is CSCC/N=C/c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)c(N2CCOCC2)cc1N.
What is the InChIKey of N-[4-amino-5-(2-methylsulfanylethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide?
The InChIKey is OLGCZGRNFLMJCV-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-31-10-5-23-14-16-12-19(20(13-18(16)22)25-6-8-30-9-7-25)24-21(27)15-3-2-4-17(11-15)26(28)29/h2-4,11-14H,5-10,22H2,1H3,(H,24,27)/b23-14+.
What are the key properties of N-[4-amino-5-(2-methylsulfanylethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide?
N-[4-amino-5-(2-methylsulfanylethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide has a molecular weight of 443.53 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-(2-methylsulfanylethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 176659586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).