(2S)-2-benzylsulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide

C21H24N4O4S — CID 94837883

IUPAC(2S)-2-benzylsulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H24N4O4S/c1-16(30-15-17-5-3-2-4-6-17)21(26)23-22-14-18-13-19(25(27)28)7-8-20(18)24-9-11-29-12-10-24/h2-8,13-14,16H,9-12,15H2,1H3,(H,23,26)/b22-14-/t16-/m0/s1
InChIKeyQGDFPJQEXMPREK-VOMLJKFNSA-N
MW428.51 g/mol
LogP3.20
Rot. Bonds8

About (2S)-2-benzylsulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide

(2S)-2-benzylsulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide (PubChem CID 94837883) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
PubChem CID94837883
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name(2S)-2-benzylsulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H24N4O4S/c1-16(30-15-17-5-3-2-4-6-17)21(26)23-22-14-18-13-19(25(27)28)7-8-20(18)24-9-11-29-12-10-24/h2-8,13-14,16H,9-12,15H2,1H3,(H,23,26)/b22-14-/t16-/m0/s1
InChIKeyQGDFPJQEXMPREK-VOMLJKFNSA-N
XLogP3.20
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 ≤ 53.20
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-chloro-5-nitrophenyl)methylideneamino]propanamide
CID 7258544
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 94837847
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 94837768
N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657722
3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 126126118
N-[(Z)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-2-phenylacetamide
CID 126013378
(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 126033339
(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 126033340
1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea
CID 126377027
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide
CID 124539855
N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 3939730
N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 6034976

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide (CID 94837883) is (2S)-2-benzylsulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide is C[C@H](SCc1ccccc1)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide?
The InChIKey is QGDFPJQEXMPREK-VOMLJKFNSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-16(30-15-17-5-3-2-4-6-17)21(26)23-22-14-18-13-19(25(27)28)7-8-20(18)24-9-11-29-12-10-24/h2-8,13-14,16H,9-12,15H2,1H3,(H,23,26)/b22-14-/t16-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide?
(2S)-2-benzylsulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide has a molecular weight of 428.51 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 94837883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).