2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide

C27H31N3O5S — CID 126155696

IUPAC2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N\NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1OC
InChIInChI=1S/C27H31N3O5S/c1-19-13-20(2)27(21(3)14-19)36(32,33)30(17-22-9-7-6-8-10-22)18-26(31)29-28-16-23-11-12-24(34-4)25(15-23)35-5/h6-16H,17-18H2,1-5H3,(H,29,31)/b28-16-
InChIKeyFSFORWUVBIIVJT-NTFVMDSBSA-N
MW509.63 g/mol
LogP3.97
Rot. Bonds10

About 2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide

2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 126155696) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is 2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID126155696
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Name2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N\NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1OC
InChIInChI=1S/C27H31N3O5S/c1-19-13-20(2)27(21(3)14-19)36(32,33)30(17-22-9-7-6-8-10-22)18-26(31)29-28-16-23-11-12-24(34-4)25(15-23)35-5/h6-16H,17-18H2,1-5H3,(H,29,31)/b28-16-
InChIKeyFSFORWUVBIIVJT-NTFVMDSBSA-N
XLogP3.97
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 137126719
2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 124545753
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137168301
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 126373806
N-[(4-methylphenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 4211690
2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 92511510
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 126156016
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 98093714
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 126372670
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 124548267
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 25251457
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 3130101

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide (CID 126155696) is 2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide is COc1ccc(/C=N\NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1OC.
What is the InChIKey of 2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is FSFORWUVBIIVJT-NTFVMDSBSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-19-13-20(2)27(21(3)14-19)36(32,33)30(17-22-9-7-6-8-10-22)18-26(31)29-28-16-23-11-12-24(34-4)25(15-23)35-5/h6-16H,17-18H2,1-5H3,(H,29,31)/b28-16-.
What are the key properties of 2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide?
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 509.63 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126155696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).