N-(3-ethoxypropyl)-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide

C22H36N2O4S — CID 5323478

IUPACN-(3-ethoxypropyl)-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
SMILESCCOCCCNC(=O)C1CCC(CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C22H36N2O4S/c1-5-28-12-6-11-23-22(25)20-9-7-19(8-10-20)15-24-29(26,27)21-17(3)13-16(2)14-18(21)4/h13-14,19-20,24H,5-12,15H2,1-4H3,(H,23,25)
InChIKeyIQGNSICGNFAJCT-UHFFFAOYSA-N
MW424.61 g/mol
LogP3.24
Rot. Bonds10

About N-(3-ethoxypropyl)-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide

N-(3-ethoxypropyl)-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide (PubChem CID 5323478) has the molecular formula C22H36N2O4S and a molecular weight of 424.61 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
PubChem CID5323478
Molecular FormulaC22H36N2O4S
Molecular Weight424.61 g/mol
Exact Mass424.24
IUPAC NameN-(3-ethoxypropyl)-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
SMILESCCOCCCNC(=O)C1CCC(CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C22H36N2O4S/c1-5-28-12-6-11-23-22(25)20-9-7-19(8-10-20)15-24-29(26,27)21-17(3)13-16(2)14-18(21)4/h13-14,19-20,24H,5-12,15H2,1-4H3,(H,23,25)
InChIKeyIQGNSICGNFAJCT-UHFFFAOYSA-N
XLogP3.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide (CID 5323478) is N-(3-ethoxypropyl)-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide is CCOCCCNC(=O)C1CCC(CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1.
What is the InChIKey of N-(3-ethoxypropyl)-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The InChIKey is IQGNSICGNFAJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O4S/c1-5-28-12-6-11-23-22(25)20-9-7-19(8-10-20)15-24-29(26,27)21-17(3)13-16(2)14-18(21)4/h13-14,19-20,24H,5-12,15H2,1-4H3,(H,23,25).
What are the key properties of N-(3-ethoxypropyl)-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
N-(3-ethoxypropyl)-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide has a molecular weight of 424.61 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 5323478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).