N-[(4-tert-butylcyclohexylidene)amino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide

C25H32FN3O3S — CID 3949286

IUPACN-[(4-tert-butylcyclohexylidene)amino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCC(C(C)(C)C)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H32FN3O3S/c1-18-5-15-23(16-6-18)33(31,32)29(22-13-9-20(26)10-14-22)17-24(30)28-27-21-11-7-19(8-12-21)25(2,3)4/h5-6,9-10,13-16,19H,7-8,11-12,17H2,1-4H3,(H,28,30)/b27-21-
InChIKeyONRMEFDBCPREBF-MEFGMAGPSA-N
MW473.61 g/mol
LogP5.04
Rot. Bonds6

About N-[(4-tert-butylcyclohexylidene)amino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[(4-tert-butylcyclohexylidene)amino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 3949286) has the molecular formula C25H32FN3O3S and a molecular weight of 473.61 g/mol. Its IUPAC name is N-[(4-tert-butylcyclohexylidene)amino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(4-tert-butylcyclohexylidene)amino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID3949286
Molecular FormulaC25H32FN3O3S
Molecular Weight473.61 g/mol
Exact Mass473.21
IUPAC NameN-[(4-tert-butylcyclohexylidene)amino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCC(C(C)(C)C)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H32FN3O3S/c1-18-5-15-23(16-6-18)33(31,32)29(22-13-9-20(26)10-14-22)17-24(30)28-27-21-11-7-19(8-12-21)25(2,3)4/h5-6,9-10,13-16,19H,7-8,11-12,17H2,1-4H3,(H,28,30)/b27-21-
InChIKeyONRMEFDBCPREBF-MEFGMAGPSA-N
XLogP5.04
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(benzenesulfonyl)-4-ethoxyanilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide
CID 3406489
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide
CID 5211353
N-cyclopentyl-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 1109471
N-cyclopentyl-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1102315
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 30172029
N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 126035261
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide
CID 1021048
N-[(4-tert-butylcyclohexylidene)amino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126118642
N-(cyclooctylideneamino)-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 1103816
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(4-methylphenyl)acetamide
CID 1361908
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
CID 92644226
N-tert-butyl-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 30255712

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylcyclohexylidene)amino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(4-tert-butylcyclohexylidene)amino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 3949286) is N-[(4-tert-butylcyclohexylidene)amino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(4-tert-butylcyclohexylidene)amino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(4-tert-butylcyclohexylidene)amino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCC(C(C)(C)C)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(4-tert-butylcyclohexylidene)amino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is ONRMEFDBCPREBF-MEFGMAGPSA-N. The full InChI is InChI=1S/C25H32FN3O3S/c1-18-5-15-23(16-6-18)33(31,32)29(22-13-9-20(26)10-14-22)17-24(30)28-27-21-11-7-19(8-12-21)25(2,3)4/h5-6,9-10,13-16,19H,7-8,11-12,17H2,1-4H3,(H,28,30)/b27-21-.
What are the key properties of N-[(4-tert-butylcyclohexylidene)amino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[(4-tert-butylcyclohexylidene)amino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 473.61 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylcyclohexylidene)amino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 3949286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).