(2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

C25H24N4O5S — CID 26478294

IUPAC(2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESC[C@@H](C(=O)N/N=C\c1ccc(OCC#N)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C25H24N4O5S/c1-19(25(30)28-27-18-20-8-12-22(13-9-20)33-17-16-26)29(35(2,31)32)21-10-14-24(15-11-21)34-23-6-4-3-5-7-23/h3-15,18-19H,17H2,1-2H3,(H,28,30)/b27-18-/t19-/m0/s1
InChIKeyKRYMXAXYHWSBMM-XIPZWBGBSA-N
MW492.56 g/mol
LogP3.69
Rot. Bonds10

About (2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

(2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (PubChem CID 26478294) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is (2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
PubChem CID26478294
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name(2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESC[C@@H](C(=O)N/N=C\c1ccc(OCC#N)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C25H24N4O5S/c1-19(25(30)28-27-18-20-8-12-22(13-9-20)33-17-16-26)29(35(2,31)32)21-10-14-24(15-11-21)34-23-6-4-3-5-7-23/h3-15,18-19H,17H2,1-2H3,(H,28,30)/b27-18-/t19-/m0/s1
InChIKeyKRYMXAXYHWSBMM-XIPZWBGBSA-N
XLogP3.69
TPSA121.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.69
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

(2S)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126030614
(2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126032195
2-[(Z)-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]hydrazinylidene]methyl]benzoic acid
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(2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide
CID 40566756
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide
CID 98123921
(2S)-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide
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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)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126032720
2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 5341555
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide
CID 40566273
(2R)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 9498467

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The IUPAC name of (2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (CID 26478294) is (2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.
What is the SMILES notation for (2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The canonical SMILES for (2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is C[C@@H](C(=O)N/N=C\c1ccc(OCC#N)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The InChIKey is KRYMXAXYHWSBMM-XIPZWBGBSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-19(25(30)28-27-18-20-8-12-22(13-9-20)33-17-16-26)29(35(2,31)32)21-10-14-24(15-11-21)34-23-6-4-3-5-7-23/h3-15,18-19H,17H2,1-2H3,(H,28,30)/b27-18-/t19-/m0/s1.
What are the key properties of (2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
(2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide has a molecular weight of 492.56 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is sourced from PubChem (CID 26478294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).