(2S)-N-[(4-tert-butylcyclohexylidene)amino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

C26H35N3O4S — CID 126033426

IUPAC(2S)-N-[(4-tert-butylcyclohexylidene)amino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESC[C@@H](C(=O)NN=C1CCC(C(C)(C)C)CC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C26H35N3O4S/c1-19(25(30)28-27-21-13-11-20(12-14-21)26(2,3)4)29(34(5,31)32)22-15-17-24(18-16-22)33-23-9-7-6-8-10-23/h6-10,15-20H,11-14H2,1-5H3,(H,28,30)/b27-21-/t19-,20?/m0/s1
InChIKeyKMZVRNMAUKIBMG-NMBMDGBASA-N
MW485.65 g/mol
LogP5.34
Rot. Bonds7

About (2S)-N-[(4-tert-butylcyclohexylidene)amino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

(2S)-N-[(4-tert-butylcyclohexylidene)amino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (PubChem CID 126033426) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is (2S)-N-[(4-tert-butylcyclohexylidene)amino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(4-tert-butylcyclohexylidene)amino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
PubChem CID126033426
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name(2S)-N-[(4-tert-butylcyclohexylidene)amino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESC[C@@H](C(=O)NN=C1CCC(C(C)(C)C)CC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C26H35N3O4S/c1-19(25(30)28-27-21-13-11-20(12-14-21)26(2,3)4)29(34(5,31)32)22-15-17-24(18-16-22)33-23-9-7-6-8-10-23/h6-10,15-20H,11-14H2,1-5H3,(H,28,30)/b27-21-/t19-,20?/m0/s1
InChIKeyKMZVRNMAUKIBMG-NMBMDGBASA-N
XLogP5.34
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.34
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

(2R)-N-(cycloheptylideneamino)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126033079
(2R)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126030024
(2S)-N-cyclohexyl-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126032376
(2R)-N-(cyclopentylideneamino)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 40589504
(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 93486213
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 1241970
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
N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide
CID 1077619
N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-N-(4-phenoxyphenyl)methanesulfonamide
CID 2929151

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-tert-butylcyclohexylidene)amino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The IUPAC name of (2S)-N-[(4-tert-butylcyclohexylidene)amino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (CID 126033426) is (2S)-N-[(4-tert-butylcyclohexylidene)amino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.
What is the SMILES notation for (2S)-N-[(4-tert-butylcyclohexylidene)amino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The canonical SMILES for (2S)-N-[(4-tert-butylcyclohexylidene)amino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is C[C@@H](C(=O)NN=C1CCC(C(C)(C)C)CC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(4-tert-butylcyclohexylidene)amino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The InChIKey is KMZVRNMAUKIBMG-NMBMDGBASA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-19(25(30)28-27-21-13-11-20(12-14-21)26(2,3)4)29(34(5,31)32)22-15-17-24(18-16-22)33-23-9-7-6-8-10-23/h6-10,15-20H,11-14H2,1-5H3,(H,28,30)/b27-21-/t19-,20?/m0/s1.
What are the key properties of (2S)-N-[(4-tert-butylcyclohexylidene)amino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
(2S)-N-[(4-tert-butylcyclohexylidene)amino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide has a molecular weight of 485.65 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-tert-butylcyclohexylidene)amino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is sourced from PubChem (CID 126033426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).