4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-tert-butylcyclohexylidene)amino]benzamide

C30H35N3O3S — CID 4570874

IUPAC4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-tert-butylcyclohexylidene)amino]benzamide
SMILESCC(C)(C)C1CCC(=NNC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C30H35N3O3S/c1-30(2,3)25-18-20-26(21-19-25)31-32-29(34)24-16-14-23(15-17-24)22-33(27-10-6-4-7-11-27)37(35,36)28-12-8-5-9-13-28/h4-17,25H,18-22H2,1-3H3,(H,32,34)/b31-26-
InChIKeyBZFGXIDCLBFZBV-ZXPTYKNPSA-N
MW517.70 g/mol
LogP6.40
Rot. Bonds7

About 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-tert-butylcyclohexylidene)amino]benzamide

4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-tert-butylcyclohexylidene)amino]benzamide (PubChem CID 4570874) has the molecular formula C30H35N3O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-tert-butylcyclohexylidene)amino]benzamide.

Molecular Properties

Compound Name4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-tert-butylcyclohexylidene)amino]benzamide
PubChem CID4570874
Molecular FormulaC30H35N3O3S
Molecular Weight517.70 g/mol
Exact Mass517.24
IUPAC Name4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-tert-butylcyclohexylidene)amino]benzamide
SMILESCC(C)(C)C1CCC(=NNC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C30H35N3O3S/c1-30(2,3)25-18-20-26(21-19-25)31-32-29(34)24-16-14-23(15-17-24)22-33(27-10-6-4-7-11-27)37(35,36)28-12-8-5-9-13-28/h4-17,25H,18-22H2,1-3H3,(H,32,34)/b31-26-
InChIKeyBZFGXIDCLBFZBV-ZXPTYKNPSA-N
XLogP6.40
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.70
LogP ≤ 56.40
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
4-[benzyl(methylsulfonyl)amino]-N-(cycloheptylideneamino)benzamide
CID 1107783
4-[[N-(benzenesulfonyl)anilino]methyl]-N-benzylbenzamide
CID 1100953
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 92679889
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide
CID 124544256
4-[[N-(benzenesulfonyl)anilino]methyl]-N-propylbenzamide
CID 4239264
4-[benzyl(methylsulfonyl)amino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide
CID 2865943
N-[(4-tert-butylcyclohexylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9466003
N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]benzamide
CID 5240480
N-[(4-tert-butylcyclohexylidene)amino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3949286
4-[[N-(benzenesulfonyl)anilino]methyl]-N-(pyridin-2-ylmethylideneamino)benzamide
CID 4658290
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide
CID 5211353

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-tert-butylcyclohexylidene)amino]benzamide?
The IUPAC name of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-tert-butylcyclohexylidene)amino]benzamide (CID 4570874) is 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-tert-butylcyclohexylidene)amino]benzamide.
What is the SMILES notation for 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-tert-butylcyclohexylidene)amino]benzamide?
The canonical SMILES for 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-tert-butylcyclohexylidene)amino]benzamide is CC(C)(C)C1CCC(=NNC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1.
What is the InChIKey of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-tert-butylcyclohexylidene)amino]benzamide?
The InChIKey is BZFGXIDCLBFZBV-ZXPTYKNPSA-N. The full InChI is InChI=1S/C30H35N3O3S/c1-30(2,3)25-18-20-26(21-19-25)31-32-29(34)24-16-14-23(15-17-24)22-33(27-10-6-4-7-11-27)37(35,36)28-12-8-5-9-13-28/h4-17,25H,18-22H2,1-3H3,(H,32,34)/b31-26-.
What are the key properties of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-tert-butylcyclohexylidene)amino]benzamide?
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-tert-butylcyclohexylidene)amino]benzamide has a molecular weight of 517.70 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-tert-butylcyclohexylidene)amino]benzamide is sourced from PubChem (CID 4570874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).