2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide

C29H27N3O4S — CID 126115890

IUPAC2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide
SMILESCc1ccc(CN(CC(=O)N/N=C\c2cccc(Oc3ccccc3)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H27N3O4S/c1-23-15-17-24(18-16-23)21-32(37(34,35)28-13-6-3-7-14-28)22-29(33)31-30-20-25-9-8-12-27(19-25)36-26-10-4-2-5-11-26/h2-20H,21-22H2,1H3,(H,31,33)/b30-20-
InChIKeyHHAGNMKSAFVXAP-COEJQBHMSA-N
MW513.62 g/mol
LogP5.13
Rot. Bonds10

About 2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide

2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide (PubChem CID 126115890) has the molecular formula C29H27N3O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide
PubChem CID126115890
Molecular FormulaC29H27N3O4S
Molecular Weight513.62 g/mol
Exact Mass513.17
IUPAC Name2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide
SMILESCc1ccc(CN(CC(=O)N/N=C\c2cccc(Oc3ccccc3)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H27N3O4S/c1-23-15-17-24(18-16-23)21-32(37(34,35)28-13-6-3-7-14-28)22-29(33)31-30-20-25-9-8-12-27(19-25)36-26-10-4-2-5-11-26/h2-20H,21-22H2,1H3,(H,31,33)/b30-20-
InChIKeyHHAGNMKSAFVXAP-COEJQBHMSA-N
XLogP5.13
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.13
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

2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 126118824
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 126372602
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 25251457
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126062594
N-[(Z)-benzylideneamino]-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126073699
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(3-methylphenyl)methylideneamino]acetamide
CID 4530231
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126011864
2-[(2,6-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 126063696
N-[(Z)-(4-ethylphenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126120041
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 92511340
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135905561
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 25251468

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide (CID 126115890) is 2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide is Cc1ccc(CN(CC(=O)N/N=C\c2cccc(Oc3ccccc3)c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide?
The InChIKey is HHAGNMKSAFVXAP-COEJQBHMSA-N. The full InChI is InChI=1S/C29H27N3O4S/c1-23-15-17-24(18-16-23)21-32(37(34,35)28-13-6-3-7-14-28)22-29(33)31-30-20-25-9-8-12-27(19-25)36-26-10-4-2-5-11-26/h2-20H,21-22H2,1H3,(H,31,33)/b30-20-.
What are the key properties of 2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide?
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide has a molecular weight of 513.62 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126115890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).