(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

C25H27N3O6S — CID 126034810

IUPAC(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESCOc1ccc(OC)c(/C=N\NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C25H27N3O6S/c1-18(25(29)27-26-17-19-16-23(32-2)14-15-24(19)33-3)28(35(4,30)31)20-10-12-22(13-11-20)34-21-8-6-5-7-9-21/h5-18H,1-4H3,(H,27,29)/b26-17-/t18-/m0/s1
InChIKeyMMVKJZQBTSVYRS-QVTRDURHSA-N
MW497.57 g/mol
LogP3.80
Rot. Bonds10

About (2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (PubChem CID 126034810) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is (2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
PubChem CID126034810
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESCOc1ccc(OC)c(/C=N\NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C25H27N3O6S/c1-18(25(29)27-26-17-19-16-23(32-2)14-15-24(19)33-3)28(35(4,30)31)20-10-12-22(13-11-20)34-21-8-6-5-7-9-21/h5-18H,1-4H3,(H,27,29)/b26-17-/t18-/m0/s1
InChIKeyMMVKJZQBTSVYRS-QVTRDURHSA-N
XLogP3.80
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]hydrazinylidene]methyl]benzoic acid
CID 126032111
(2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 136900641
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 3783564
(2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126032195
(2R)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126033327
N-[(2,5-dimethoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide
CID 3406373
N-[2-(3-methoxyphenoxy)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 133185396
(2S)-2-(benzenesulfonamido)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methylbutanamide
CID 7034036
(2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 26478294
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 1311949
N-[(3,4-diethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2857028
N'-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-N-(4-phenoxyphenyl)oxamide
CID 94846398

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The IUPAC name of (2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (CID 126034810) is (2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.
What is the SMILES notation for (2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The canonical SMILES for (2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is COc1ccc(OC)c(/C=N\NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of (2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The InChIKey is MMVKJZQBTSVYRS-QVTRDURHSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-18(25(29)27-26-17-19-16-23(32-2)14-15-24(19)33-3)28(35(4,30)31)20-10-12-22(13-11-20)34-21-8-6-5-7-9-21/h5-18H,1-4H3,(H,27,29)/b26-17-/t18-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide has a molecular weight of 497.57 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is sourced from PubChem (CID 126034810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).