N-(2,4-dimethylpentyl)-2-methylidene-5-[methyl(3-methylbutyl)sulfamoyl]hexa-3,5-dienamide

C20H36N2O3S — CID 123599690

IUPACN-(2,4-dimethylpentyl)-2-methylidene-5-[methyl(3-methylbutyl)sulfamoyl]hexa-3,5-dienamide
SMILESC=C(C=CC(=C)S(=O)(=O)N(C)CCC(C)C)C(=O)NCC(C)CC(C)C
InChIInChI=1S/C20H36N2O3S/c1-15(2)11-12-22(8)26(24,25)19(7)10-9-18(6)20(23)21-14-17(5)13-16(3)4/h9-10,15-17H,6-7,11-14H2,1-5,8H3,(H,21,23)
InChIKeySXMXNHJGBHAXRE-UHFFFAOYSA-N
MW384.59 g/mol
LogP3.72
Rot. Bonds12

About N-(2,4-dimethylpentyl)-2-methylidene-5-[methyl(3-methylbutyl)sulfamoyl]hexa-3,5-dienamide

N-(2,4-dimethylpentyl)-2-methylidene-5-[methyl(3-methylbutyl)sulfamoyl]hexa-3,5-dienamide (PubChem CID 123599690) has the molecular formula C20H36N2O3S and a molecular weight of 384.59 g/mol. Its IUPAC name is N-(2,4-dimethylpentyl)-2-methylidene-5-[methyl(3-methylbutyl)sulfamoyl]hexa-3,5-dienamide.

Molecular Properties

Compound NameN-(2,4-dimethylpentyl)-2-methylidene-5-[methyl(3-methylbutyl)sulfamoyl]hexa-3,5-dienamide
PubChem CID123599690
Molecular FormulaC20H36N2O3S
Molecular Weight384.59 g/mol
Exact Mass384.24
IUPAC NameN-(2,4-dimethylpentyl)-2-methylidene-5-[methyl(3-methylbutyl)sulfamoyl]hexa-3,5-dienamide
SMILESC=C(C=CC(=C)S(=O)(=O)N(C)CCC(C)C)C(=O)NCC(C)CC(C)C
InChIInChI=1S/C20H36N2O3S/c1-15(2)11-12-22(8)26(24,25)19(7)10-9-18(6)20(23)21-14-17(5)13-16(3)4/h9-10,15-17H,6-7,11-14H2,1-5,8H3,(H,21,23)
InChIKeySXMXNHJGBHAXRE-UHFFFAOYSA-N
XLogP3.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylpentyl)-2-methylidene-5-[methyl(3-methylbutyl)sulfamoyl]hexa-3,5-dienamide?
The IUPAC name of N-(2,4-dimethylpentyl)-2-methylidene-5-[methyl(3-methylbutyl)sulfamoyl]hexa-3,5-dienamide (CID 123599690) is N-(2,4-dimethylpentyl)-2-methylidene-5-[methyl(3-methylbutyl)sulfamoyl]hexa-3,5-dienamide.
What is the SMILES notation for N-(2,4-dimethylpentyl)-2-methylidene-5-[methyl(3-methylbutyl)sulfamoyl]hexa-3,5-dienamide?
The canonical SMILES for N-(2,4-dimethylpentyl)-2-methylidene-5-[methyl(3-methylbutyl)sulfamoyl]hexa-3,5-dienamide is C=C(C=CC(=C)S(=O)(=O)N(C)CCC(C)C)C(=O)NCC(C)CC(C)C.
What is the InChIKey of N-(2,4-dimethylpentyl)-2-methylidene-5-[methyl(3-methylbutyl)sulfamoyl]hexa-3,5-dienamide?
The InChIKey is SXMXNHJGBHAXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O3S/c1-15(2)11-12-22(8)26(24,25)19(7)10-9-18(6)20(23)21-14-17(5)13-16(3)4/h9-10,15-17H,6-7,11-14H2,1-5,8H3,(H,21,23).
What are the key properties of N-(2,4-dimethylpentyl)-2-methylidene-5-[methyl(3-methylbutyl)sulfamoyl]hexa-3,5-dienamide?
N-(2,4-dimethylpentyl)-2-methylidene-5-[methyl(3-methylbutyl)sulfamoyl]hexa-3,5-dienamide has a molecular weight of 384.59 g/mol, XLogP of 3.72, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylpentyl)-2-methylidene-5-[methyl(3-methylbutyl)sulfamoyl]hexa-3,5-dienamide is sourced from PubChem (CID 123599690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).