(2R)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

C22H29N3O4S — CID 126030024

IUPAC(2R)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESC/C(=N/NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C22H29N3O4S/c1-16(21(26)24-23-17(2)22(3,4)5)25(30(6,27)28)18-12-14-20(15-13-18)29-19-10-8-7-9-11-19/h7-16H,1-6H3,(H,24,26)/b23-17-/t16-/m1/s1
InChIKeyXOZLTLZPNBSUHU-VKQKCINQSA-N
MW431.56 g/mol
LogP4.17
Rot. Bonds7

About (2R)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

(2R)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (PubChem CID 126030024) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is (2R)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
PubChem CID126030024
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name(2R)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESC/C(=N/NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C22H29N3O4S/c1-16(21(26)24-23-17(2)22(3,4)5)25(30(6,27)28)18-12-14-20(15-13-18)29-19-10-8-7-9-11-19/h7-16H,1-6H3,(H,24,26)/b23-17-/t16-/m1/s1
InChIKeyXOZLTLZPNBSUHU-VKQKCINQSA-N
XLogP4.17
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyclohexyl-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126032376
(2S)-N-[(4-tert-butylcyclohexylidene)amino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126033426
(2R)-N-(cycloheptylideneamino)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126033079
2-[(Z)-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]hydrazinylidene]methyl]benzoic acid
CID 126032111
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 3783564
(2R)-N,N-dimethyl-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 124577930
2-(4-methyl-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 2964511
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 1241970
(2R)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 136715537
N-(3-acetylphenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 2930226
(2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 26478294
(2S)-N-[(1S)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 93486888

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The IUPAC name of (2R)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (CID 126030024) is (2R)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.
What is the SMILES notation for (2R)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The canonical SMILES for (2R)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is C/C(=N/NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)C(C)(C)C.
What is the InChIKey of (2R)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The InChIKey is XOZLTLZPNBSUHU-VKQKCINQSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-16(21(26)24-23-17(2)22(3,4)5)25(30(6,27)28)18-12-14-20(15-13-18)29-19-10-8-7-9-11-19/h7-16H,1-6H3,(H,24,26)/b23-17-/t16-/m1/s1.
What are the key properties of (2R)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
(2R)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide has a molecular weight of 431.56 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is sourced from PubChem (CID 126030024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).