3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide

C21H24N4O4S — CID 126126118

IUPAC3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
SMILESCc1ccc(SCCC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C21H24N4O4S/c1-16-2-5-19(6-3-16)30-13-8-21(26)23-22-15-17-14-18(25(27)28)4-7-20(17)24-9-11-29-12-10-24/h2-7,14-15H,8-13H2,1H3,(H,23,26)/b22-15-
InChIKeyXVDPHJDDNHQVAP-JCMHNJIXSA-N
MW428.51 g/mol
LogP3.37
Rot. Bonds8

About 3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide

3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide (PubChem CID 126126118) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
PubChem CID126126118
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
SMILESCc1ccc(SCCC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C21H24N4O4S/c1-16-2-5-19(6-3-16)30-13-8-21(26)23-22-15-17-14-18(25(27)28)4-7-20(17)24-9-11-29-12-10-24/h2-7,14-15H,8-13H2,1H3,(H,23,26)/b22-15-
InChIKeyXVDPHJDDNHQVAP-JCMHNJIXSA-N
XLogP3.37
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 94837768
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 94837847
1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea
CID 126377027
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 98061871
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 3775043
N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 6034976
2-(3-methyl-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 92660635
(2S)-2-benzylsulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 94837883
N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 3388100
N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 3939730
3-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]propanamide
CID 8022981
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 43880023

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide (CID 126126118) is 3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide is Cc1ccc(SCCC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide?
The InChIKey is XVDPHJDDNHQVAP-JCMHNJIXSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-16-2-5-19(6-3-16)30-13-8-21(26)23-22-15-17-14-18(25(27)28)4-7-20(17)24-9-11-29-12-10-24/h2-7,14-15H,8-13H2,1H3,(H,23,26)/b22-15-.
What are the key properties of 3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide?
3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide has a molecular weight of 428.51 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 126126118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).