[3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate

C24H30N2O5S — CID 3593216

IUPAC[3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(CN(Cc2ccco2)C(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C24H30N2O5S/c1-32(28,29)31-21-5-2-4-17(11-21)15-26(16-22-6-3-7-30-22)23(27)25-24-12-18-8-19(13-24)10-20(9-18)14-24/h2-7,11,18-20H,8-10,12-16H2,1H3,(H,25,27)
InChIKeyZEGCNQWYVFKYHN-UHFFFAOYSA-N
MW458.58 g/mol
LogP4.30
Rot. Bonds7

About [3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate

[3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 3593216) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is [3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
PubChem CID3593216
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name[3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(CN(Cc2ccco2)C(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C24H30N2O5S/c1-32(28,29)31-21-5-2-4-17(11-21)15-26(16-22-6-3-7-30-22)23(27)25-24-12-18-8-19(13-24)10-20(9-18)14-24/h2-7,11,18-20H,8-10,12-16H2,1H3,(H,25,27)
InChIKeyZEGCNQWYVFKYHN-UHFFFAOYSA-N
XLogP4.30
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[(3-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 5073921
[4-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3535926
[3-[[2-chloropropanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3496529
[3-[[(3-chloro-2,2-dimethylpropanoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 42775429
[3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 42775425
[3-[[furan-2-ylmethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42775438
[4-[[1-adamantylcarbamoyl(butyl)amino]methyl]phenyl] methanesulfonate
CID 3414538
[3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3655764
[3-[[cyclopropylmethyl(furan-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 71956866
[3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate
CID 42775973
[3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4517681
3-(1-adamantyl)-1-benzyl-1-ethylurea
CID 108896014

Frequently Asked Questions

What is the IUPAC name of [3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate (CID 3593216) is [3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1cccc(CN(Cc2ccco2)C(=O)NC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is ZEGCNQWYVFKYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-32(28,29)31-21-5-2-4-17(11-21)15-26(16-22-6-3-7-30-22)23(27)25-24-12-18-8-19(13-24)10-20(9-18)14-24/h2-7,11,18-20H,8-10,12-16H2,1H3,(H,25,27).
What are the key properties of [3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
[3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 458.58 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3593216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).