4-[1-(tert-butylsulfamoylamino)-2,2,5-trimethylhexan-3-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline

C26H39FN4O2S — CID 59251078

IUPAC4-[1-(tert-butylsulfamoylamino)-2,2,5-trimethylhexan-3-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(C(CC(C)C)C(C)(C)CNS(=O)(=O)NC(C)(C)C)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C26H39FN4O2S/c1-18(2)14-23(26(6,7)17-29-34(32,33)31-25(3,4)5)19-8-13-24(20(15-19)16-28)30-22-11-9-21(27)10-12-22/h8-13,15-16,18,23,28-31H,14,17H2,1-7H3/b28-16+
InChIKeyMQHAMGLXXXCAOB-LQKURTRISA-N
MW490.69 g/mol
LogP5.95
Rot. Bonds11

About 4-[1-(tert-butylsulfamoylamino)-2,2,5-trimethylhexan-3-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline

4-[1-(tert-butylsulfamoylamino)-2,2,5-trimethylhexan-3-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline (PubChem CID 59251078) has the molecular formula C26H39FN4O2S and a molecular weight of 490.69 g/mol. Its IUPAC name is 4-[1-(tert-butylsulfamoylamino)-2,2,5-trimethylhexan-3-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline.

Molecular Properties

Compound Name4-[1-(tert-butylsulfamoylamino)-2,2,5-trimethylhexan-3-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline
PubChem CID59251078
Molecular FormulaC26H39FN4O2S
Molecular Weight490.69 g/mol
Exact Mass490.28
IUPAC Name4-[1-(tert-butylsulfamoylamino)-2,2,5-trimethylhexan-3-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(C(CC(C)C)C(C)(C)CNS(=O)(=O)NC(C)(C)C)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C26H39FN4O2S/c1-18(2)14-23(26(6,7)17-29-34(32,33)31-25(3,4)5)19-8-13-24(20(15-19)16-28)30-22-11-9-21(27)10-12-22/h8-13,15-16,18,23,28-31H,14,17H2,1-7H3/b28-16+
InChIKeyMQHAMGLXXXCAOB-LQKURTRISA-N
XLogP5.95
TPSA94.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[1-(tert-butylsulfamoylamino)-2,2,5-trimethylhexan-3-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline with MolForge

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Related Compounds

N-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide
CID 59251112
N-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide
CID 143670961
2-[[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide
CID 59251179
4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline
CID 143670957
N-[(3R)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]-2-thiophen-2-ylacetamide
CID 59251134
4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-ol
CID 59251174
3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide
CID 89276485
1-(2,3-dihydrothiophen-5-yl)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropan-1-one
CID 89270239
5-ethyl-N-(4-fluorophenyl)-2-methanimidoyl-4-prop-1-en-2-ylaniline
CID 144586602
S-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate
CID 89268827
4-[2-amino-1-(3-methoxyphenyl)propoxy]-N-(4-fluorophenyl)-2-methanimidoylaniline
CID 123639319
4-[(2R)-4-cyclobutylsulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
CID 168812981

Frequently Asked Questions

What is the IUPAC name of 4-[1-(tert-butylsulfamoylamino)-2,2,5-trimethylhexan-3-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline?
The IUPAC name of 4-[1-(tert-butylsulfamoylamino)-2,2,5-trimethylhexan-3-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline (CID 59251078) is 4-[1-(tert-butylsulfamoylamino)-2,2,5-trimethylhexan-3-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline.
What is the SMILES notation for 4-[1-(tert-butylsulfamoylamino)-2,2,5-trimethylhexan-3-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline?
The canonical SMILES for 4-[1-(tert-butylsulfamoylamino)-2,2,5-trimethylhexan-3-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline is [H]/N=C/c1cc(C(CC(C)C)C(C)(C)CNS(=O)(=O)NC(C)(C)C)ccc1Nc1ccc(F)cc1.
What is the InChIKey of 4-[1-(tert-butylsulfamoylamino)-2,2,5-trimethylhexan-3-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline?
The InChIKey is MQHAMGLXXXCAOB-LQKURTRISA-N. The full InChI is InChI=1S/C26H39FN4O2S/c1-18(2)14-23(26(6,7)17-29-34(32,33)31-25(3,4)5)19-8-13-24(20(15-19)16-28)30-22-11-9-21(27)10-12-22/h8-13,15-16,18,23,28-31H,14,17H2,1-7H3/b28-16+.
What are the key properties of 4-[1-(tert-butylsulfamoylamino)-2,2,5-trimethylhexan-3-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline?
4-[1-(tert-butylsulfamoylamino)-2,2,5-trimethylhexan-3-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline has a molecular weight of 490.69 g/mol, XLogP of 5.95, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(tert-butylsulfamoylamino)-2,2,5-trimethylhexan-3-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline is sourced from PubChem (CID 59251078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).