(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide

C20H25N3O6S — CID 137152048

IUPAC(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCCOc1ccc(N([C@@H](C)C(=O)N/N=C\c2ccc(O)c(OC)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H25N3O6S/c1-5-29-17-9-7-16(8-10-17)23(30(4,26)27)14(2)20(25)22-21-13-15-6-11-18(24)19(12-15)28-3/h6-14,24H,5H2,1-4H3,(H,22,25)/b21-13-/t14-/m0/s1
InChIKeyYZCFFDLEZAMFDI-DTHVTWRFSA-N
MW435.50 g/mol
LogP2.10
Rot. Bonds9

About (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide

(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (PubChem CID 137152048) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
PubChem CID137152048
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCCOc1ccc(N([C@@H](C)C(=O)N/N=C\c2ccc(O)c(OC)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H25N3O6S/c1-5-29-17-9-7-16(8-10-17)23(30(4,26)27)14(2)20(25)22-21-13-15-6-11-18(24)19(12-15)28-3/h6-14,24H,5H2,1-4H3,(H,22,25)/b21-13-/t14-/m0/s1
InChIKeyYZCFFDLEZAMFDI-DTHVTWRFSA-N
XLogP2.10
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-diethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2857028
(2S)-2-(4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136705964
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2856961
(2R)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 129439619
N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 43881044
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]propanamide
CID 43882093
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 7301117
4-ethoxy-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135716598
4-ethoxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 137122802
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide
CID 40566273
2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 5341555
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-furan-2-ylmethylideneamino]propanamide
CID 7211192

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (CID 137152048) is (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is CCOc1ccc(N([C@@H](C)C(=O)N/N=C\c2ccc(O)c(OC)c2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is YZCFFDLEZAMFDI-DTHVTWRFSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-5-29-17-9-7-16(8-10-17)23(30(4,26)27)14(2)20(25)22-21-13-15-6-11-18(24)19(12-15)28-3/h6-14,24H,5H2,1-4H3,(H,22,25)/b21-13-/t14-/m0/s1.
What are the key properties of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 435.50 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 137152048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).