2-[(Z)-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]hydrazinylidene]methyl]benzoic acid

C24H23N3O6S — CID 126032111

IUPAC2-[(Z)-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]hydrazinylidene]methyl]benzoic acid
SMILESC[C@H](C(=O)N/N=C\c1ccccc1C(=O)O)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C24H23N3O6S/c1-17(23(28)26-25-16-18-8-6-7-11-22(18)24(29)30)27(34(2,31)32)19-12-14-21(15-13-19)33-20-9-4-3-5-10-20/h3-17H,1-2H3,(H,26,28)(H,29,30)/b25-16-/t17-/m1/s1
InChIKeyWSAOFKBKUZQYGO-GGMUZDTOSA-N
MW481.53 g/mol
LogP3.48
Rot. Bonds9

About 2-[(Z)-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]hydrazinylidene]methyl]benzoic acid

2-[(Z)-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 126032111) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is 2-[(Z)-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(Z)-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]hydrazinylidene]methyl]benzoic acid
PubChem CID126032111
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC Name2-[(Z)-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]hydrazinylidene]methyl]benzoic acid
SMILESC[C@H](C(=O)N/N=C\c1ccccc1C(=O)O)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C24H23N3O6S/c1-17(23(28)26-25-16-18-8-6-7-11-22(18)24(29)30)27(34(2,31)32)19-12-14-21(15-13-19)33-20-9-4-3-5-10-20/h3-17H,1-2H3,(H,26,28)(H,29,30)/b25-16-/t17-/m1/s1
InChIKeyWSAOFKBKUZQYGO-GGMUZDTOSA-N
XLogP3.48
TPSA125.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 3783564
(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126034810
(2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 136900641
(2R)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide
CID 7211191
(2R)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126033327
(2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 26478294
(2R)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126030024
(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
(2S)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126030614
(2R)-N-(cycloheptylideneamino)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126033079
(2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126032195

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(Z)-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]hydrazinylidene]methyl]benzoic acid (CID 126032111) is 2-[(Z)-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(Z)-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(Z)-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]hydrazinylidene]methyl]benzoic acid is C[C@H](C(=O)N/N=C\c1ccccc1C(=O)O)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[(Z)-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is WSAOFKBKUZQYGO-GGMUZDTOSA-N. The full InChI is InChI=1S/C24H23N3O6S/c1-17(23(28)26-25-16-18-8-6-7-11-22(18)24(29)30)27(34(2,31)32)19-12-14-21(15-13-19)33-20-9-4-3-5-10-20/h3-17H,1-2H3,(H,26,28)(H,29,30)/b25-16-/t17-/m1/s1.
What are the key properties of 2-[(Z)-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]hydrazinylidene]methyl]benzoic acid?
2-[(Z)-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 481.53 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 126032111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).