N-[(2-methoxyphenyl)methylideneamino]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide

C27H31N3O4S — CID 3895757

IUPACN-[(2-methoxyphenyl)methylideneamino]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
SMILESCOc1ccccc1C=NNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C27H31N3O4S/c1-20-16-21(2)27(22(3)17-20)35(32,33)30(15-14-23-10-6-5-7-11-23)19-26(31)29-28-18-24-12-8-9-13-25(24)34-4/h5-13,16-18H,14-15,19H2,1-4H3,(H,29,31)
InChIKeyIQDUTBUFPBNCPE-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.00
Rot. Bonds10

About N-[(2-methoxyphenyl)methylideneamino]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide

N-[(2-methoxyphenyl)methylideneamino]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide (PubChem CID 3895757) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methylideneamino]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methylideneamino]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
PubChem CID3895757
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC NameN-[(2-methoxyphenyl)methylideneamino]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
SMILESCOc1ccccc1C=NNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C27H31N3O4S/c1-20-16-21(2)27(22(3)17-20)35(32,33)30(15-14-23-10-6-5-7-11-23)19-26(31)29-28-18-24-12-8-9-13-25(24)34-4/h5-13,16-18H,14-15,19H2,1-4H3,(H,29,31)
InChIKeyIQDUTBUFPBNCPE-UHFFFAOYSA-N
XLogP4.00
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.00
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

N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 135684698
N-[(Z)-(2-methoxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 94847336
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 92511766
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 92511644
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 126155696
2-[(Z)-[[2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 6154833
N-methyl-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 989293
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126118616
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 92511648
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6884239
2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 126375533
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 126378298

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methylideneamino]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?
The IUPAC name of N-[(2-methoxyphenyl)methylideneamino]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide (CID 3895757) is N-[(2-methoxyphenyl)methylideneamino]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methylideneamino]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?
The canonical SMILES for N-[(2-methoxyphenyl)methylideneamino]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide is COc1ccccc1C=NNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of N-[(2-methoxyphenyl)methylideneamino]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?
The InChIKey is IQDUTBUFPBNCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-20-16-21(2)27(22(3)17-20)35(32,33)30(15-14-23-10-6-5-7-11-23)19-26(31)29-28-18-24-12-8-9-13-25(24)34-4/h5-13,16-18H,14-15,19H2,1-4H3,(H,29,31).
What are the key properties of N-[(2-methoxyphenyl)methylideneamino]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?
N-[(2-methoxyphenyl)methylideneamino]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide has a molecular weight of 493.63 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methylideneamino]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 3895757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).