2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide

C25H31N3O4S — CID 6178901

IUPAC2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1cccc(/C=N\NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C25H31N3O4S/c1-3-16-32-23-11-7-8-21(17-23)18-26-27-25(29)19-28(22-9-5-4-6-10-22)33(30,31)24-14-12-20(2)13-15-24/h3,7-8,11-15,17-18,22H,1,4-6,9-10,16,19H2,2H3,(H,27,29)/b26-18-
InChIKeyICRUWYYOESBQRC-ITYLOYPMSA-N
MW469.61 g/mol
LogP4.03
Rot. Bonds10

About 2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide

2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide (PubChem CID 6178901) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
PubChem CID6178901
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1cccc(/C=N\NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C25H31N3O4S/c1-3-16-32-23-11-7-8-21(17-23)18-26-27-25(29)19-28(22-9-5-4-6-10-22)33(30,31)24-14-12-20(2)13-15-24/h3,7-8,11-15,17-18,22H,1,4-6,9-10,16,19H2,2H3,(H,27,29)/b26-18-
InChIKeyICRUWYYOESBQRC-ITYLOYPMSA-N
XLogP4.03
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 4619189
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 28588222
2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
CID 124550969
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 6378342
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126192355
2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126014004
N-[(E)-(3-bromophenyl)methylideneamino]-2-[cyclohexyl(methylsulfonyl)amino]acetamide
CID 124553692
1-cyclohexyl-3-[(3-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 4115891
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135580382
2-[(4-methylphenyl)methylsulfanyl]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 5025244
2-morpholin-4-yl-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 3110493
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 3417997

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide (CID 6178901) is 2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide is C=CCOc1cccc(/C=N\NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
The InChIKey is ICRUWYYOESBQRC-ITYLOYPMSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-3-16-32-23-11-7-8-21(17-23)18-26-27-25(29)19-28(22-9-5-4-6-10-22)33(30,31)24-14-12-20(2)13-15-24/h3,7-8,11-15,17-18,22H,1,4-6,9-10,16,19H2,2H3,(H,27,29)/b26-18-.
What are the key properties of 2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide has a molecular weight of 469.61 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6178901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).