N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide

C23H25N3O3S — CID 11929134

IUPACN-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)N/N=C3/C[C@@H]4C=CC[C@H]34)cc2)cc1
InChIInChI=1S/C23H25N3O3S/c1-16-6-12-20(13-7-16)30(28,29)26(2)15-17-8-10-18(11-9-17)23(27)25-24-22-14-19-4-3-5-21(19)22/h3-4,6-13,19,21H,5,14-15H2,1-2H3,(H,25,27)/b24-22-/t19-,21-/m0/s1
InChIKeyCYSVMKZTFWXQAD-GHKMGBEUSA-N
MW423.54 g/mol
LogP3.50
Rot. Bonds6

About N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide

N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide (PubChem CID 11929134) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
PubChem CID11929134
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC NameN-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)N/N=C3/C[C@@H]4C=CC[C@H]34)cc2)cc1
InChIInChI=1S/C23H25N3O3S/c1-16-6-12-20(13-7-16)30(28,29)26(2)15-17-8-10-18(11-9-17)23(27)25-24-22-14-19-4-3-5-21(19)22/h3-4,6-13,19,21H,5,14-15H2,1-2H3,(H,25,27)/b24-22-/t19-,21-/m0/s1
InChIKeyCYSVMKZTFWXQAD-GHKMGBEUSA-N
XLogP3.50
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-[1-(4-methylphenyl)ethylideneamino]benzamide
CID 3937488
N-[(E)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-methoxybenzamide
CID 7115296
N-[1-(4-tert-butylphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 5039387
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 53278728
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-[(Z)-1-pyridin-4-ylethylideneamino]benzamide
CID 6088841
N-[1-(furan-2-yl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 4566599
N-[(4-acetamidophenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 4000215
N-[[4-[[(2,6-difluorobenzoyl)amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 2379105
N'-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-N-(4-methylphenyl)oxamide
CID 9156049
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 3274106
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethylideneamino)benzamide
CID 3947692
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 135548619

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
The IUPAC name of N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide (CID 11929134) is N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide.
What is the SMILES notation for N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
The canonical SMILES for N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide is Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)N/N=C3/C[C@@H]4C=CC[C@H]34)cc2)cc1.
What is the InChIKey of N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
The InChIKey is CYSVMKZTFWXQAD-GHKMGBEUSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-16-6-12-20(13-7-16)30(28,29)26(2)15-17-8-10-18(11-9-17)23(27)25-24-22-14-19-4-3-5-21(19)22/h3-4,6-13,19,21H,5,14-15H2,1-2H3,(H,25,27)/b24-22-/t19-,21-/m0/s1.
What are the key properties of N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide has a molecular weight of 423.54 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide is sourced from PubChem (CID 11929134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).