[4-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate

C24H36N2O4S — CID 3956730

IUPAC[4-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(CC(C)C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H36N2O4S/c1-4-31(28,29)30-22-7-5-18(6-8-22)16-26(15-17(2)3)23(27)25-24-12-19-9-20(13-24)11-21(10-19)14-24/h5-8,17,19-21H,4,9-16H2,1-3H3,(H,25,27)
InChIKeyHSOQQZNXVQMLGX-UHFFFAOYSA-N
MW448.63 g/mol
LogP4.55
Rot. Bonds8

About [4-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate

[4-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 3956730) has the molecular formula C24H36N2O4S and a molecular weight of 448.63 g/mol. Its IUPAC name is [4-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID3956730
Molecular FormulaC24H36N2O4S
Molecular Weight448.63 g/mol
Exact Mass448.24
IUPAC Name[4-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(CC(C)C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H36N2O4S/c1-4-31(28,29)30-22-7-5-18(6-8-22)16-26(15-17(2)3)23(27)25-24-12-19-9-20(13-24)11-21(10-19)14-24/h5-8,17,19-21H,4,9-16H2,1-3H3,(H,25,27)
InChIKeyHSOQQZNXVQMLGX-UHFFFAOYSA-N
XLogP4.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[1-adamantylcarbamoyl(butyl)amino]methyl]phenyl] methanesulfonate
CID 3414538
3-(1-adamantyl)-1-benzyl-1-ethylurea
CID 108896014
[4-[[2-methylpropyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 7495583
[4-[[2-methylpropyl(2-phenylbutanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3368033
[4-[[1-adamantylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4109789
[4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776013
[4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 3539961
[4-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 7361514
2-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 4667767
[4-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3535926
[4-[[tert-butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4545868
N-(1-adamantylcarbamoyl)-2-[(4-ethoxyphenyl)methyl-methylamino]acetamide
CID 8798899

Frequently Asked Questions

What is the IUPAC name of [4-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate (CID 3956730) is [4-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccc(CN(CC(C)C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [4-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is HSOQQZNXVQMLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O4S/c1-4-31(28,29)30-22-7-5-18(6-8-22)16-26(15-17(2)3)23(27)25-24-12-19-9-20(13-24)11-21(10-19)14-24/h5-8,17,19-21H,4,9-16H2,1-3H3,(H,25,27).
What are the key properties of [4-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
[4-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 448.63 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 3956730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).