2-[cyclohexyl(methylsulfonyl)amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide

C18H27N3O5S — CID 124551357

IUPAC2-[cyclohexyl(methylsulfonyl)amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C18H27N3O5S/c1-25-16-10-9-14(11-17(16)26-2)12-19-20-18(22)13-21(27(3,23)24)15-7-5-4-6-8-15/h9-12,15H,4-8,13H2,1-3H3,(H,20,22)/b19-12+
InChIKeyBIRIYOAXBSUPLY-XDHOZWIPSA-N
MW397.50 g/mol
LogP1.75
Rot. Bonds8

About 2-[cyclohexyl(methylsulfonyl)amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide

2-[cyclohexyl(methylsulfonyl)amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 124551357) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[cyclohexyl(methylsulfonyl)amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[cyclohexyl(methylsulfonyl)amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID124551357
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Name2-[cyclohexyl(methylsulfonyl)amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C18H27N3O5S/c1-25-16-10-9-14(11-17(16)26-2)12-19-20-18(22)13-21(27(3,23)24)15-7-5-4-6-8-15/h9-12,15H,4-8,13H2,1-3H3,(H,20,22)/b19-12+
InChIKeyBIRIYOAXBSUPLY-XDHOZWIPSA-N
XLogP1.75
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.75
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

methyl 4-[[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]hydrazinylidene]methyl]benzoate
CID 3956165
2-[cycloheptyl(methylsulfonyl)amino]-N-(3,4-dimethoxyphenyl)acetamide
CID 113153145
N-[(E)-(3-bromophenyl)methylideneamino]-2-[cyclohexyl(methylsulfonyl)amino]acetamide
CID 124553692
N-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-2-(dimethylamino)acetamide
CID 163716487
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233
2-[cycloheptyl(methylsulfonyl)amino]-N-(2-methoxyphenyl)acetamide
CID 113153135
2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-cyclohexylacetamide
CID 168533377
2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
CID 124550969
2-[benzenesulfonyl(cyclohexyl)amino]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 92511645
1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5355980
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]pentanamide
CID 5381106
N-[(4-tert-butylphenyl)methylideneamino]-2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 4575278

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(methylsulfonyl)amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[cyclohexyl(methylsulfonyl)amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide (CID 124551357) is 2-[cyclohexyl(methylsulfonyl)amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[cyclohexyl(methylsulfonyl)amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[cyclohexyl(methylsulfonyl)amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide is COc1ccc(/C=N/NC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1OC.
What is the InChIKey of 2-[cyclohexyl(methylsulfonyl)amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is BIRIYOAXBSUPLY-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-25-16-10-9-14(11-17(16)26-2)12-19-20-18(22)13-21(27(3,23)24)15-7-5-4-6-8-15/h9-12,15H,4-8,13H2,1-3H3,(H,20,22)/b19-12+.
What are the key properties of 2-[cyclohexyl(methylsulfonyl)amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide?
2-[cyclohexyl(methylsulfonyl)amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 397.50 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(methylsulfonyl)amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 124551357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).