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

C20H21ClN4O4S — CID 94837847

IUPAC(2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
SMILESC[C@@H](Sc1ccc(Cl)cc1)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C20H21ClN4O4S/c1-14(30-18-5-2-16(21)3-6-18)20(26)23-22-13-15-12-17(25(27)28)4-7-19(15)24-8-10-29-11-9-24/h2-7,12-14H,8-11H2,1H3,(H,23,26)/b22-13-/t14-/m1/s1
InChIKeyHYUCQEUMXRNCQN-BXSODOALSA-N
MW448.93 g/mol
LogP3.72
Rot. Bonds7

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

(2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide (PubChem CID 94837847) has the molecular formula C20H21ClN4O4S and a molecular weight of 448.93 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
PubChem CID94837847
Molecular FormulaC20H21ClN4O4S
Molecular Weight448.93 g/mol
Exact Mass448.10
IUPAC Name(2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
SMILESC[C@@H](Sc1ccc(Cl)cc1)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C20H21ClN4O4S/c1-14(30-18-5-2-16(21)3-6-18)20(26)23-22-13-15-12-17(25(27)28)4-7-19(15)24-8-10-29-11-9-24/h2-7,12-14H,8-11H2,1H3,(H,23,26)/b22-13-/t14-/m1/s1
InChIKeyHYUCQEUMXRNCQN-BXSODOALSA-N
XLogP3.72
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.72
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

(2S)-2-benzylsulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 94837883
3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 126126118
5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126022068
1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea
CID 126377027
N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 3939730
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 98061871
(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide
CID 135619152
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 92661296
(2R)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-phenylsulfanylpropanamide
CID 126008117
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 94837768
2-chloro-N-[3-methyl-1-[2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 4223106
N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 124551746

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of (2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide (CID 94837847) is (2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for (2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide is C[C@@H](Sc1ccc(Cl)cc1)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of (2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide?
The InChIKey is HYUCQEUMXRNCQN-BXSODOALSA-N. The full InChI is InChI=1S/C20H21ClN4O4S/c1-14(30-18-5-2-16(21)3-6-18)20(26)23-22-13-15-12-17(25(27)28)4-7-19(15)24-8-10-29-11-9-24/h2-7,12-14H,8-11H2,1H3,(H,23,26)/b22-13-/t14-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide?
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide has a molecular weight of 448.93 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 94837847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).