[4-[[1-adamantylcarbamoyl(butyl)amino]methyl]phenyl] methanesulfonate

C23H34N2O4S — CID 3414538

IUPAC[4-[[1-adamantylcarbamoyl(butyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H34N2O4S/c1-3-4-9-25(16-17-5-7-21(8-6-17)29-30(2,27)28)22(26)24-23-13-18-10-19(14-23)12-20(11-18)15-23/h5-8,18-20H,3-4,9-16H2,1-2H3,(H,24,26)
InChIKeyJEMDCEQBWDNILN-UHFFFAOYSA-N
MW434.60 g/mol
LogP4.31
Rot. Bonds8

About [4-[[1-adamantylcarbamoyl(butyl)amino]methyl]phenyl] methanesulfonate

[4-[[1-adamantylcarbamoyl(butyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 3414538) has the molecular formula C23H34N2O4S and a molecular weight of 434.60 g/mol. Its IUPAC name is [4-[[1-adamantylcarbamoyl(butyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[1-adamantylcarbamoyl(butyl)amino]methyl]phenyl] methanesulfonate
PubChem CID3414538
Molecular FormulaC23H34N2O4S
Molecular Weight434.60 g/mol
Exact Mass434.22
IUPAC Name[4-[[1-adamantylcarbamoyl(butyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H34N2O4S/c1-3-4-9-25(16-17-5-7-21(8-6-17)29-30(2,27)28)22(26)24-23-13-18-10-19(14-23)12-20(11-18)15-23/h5-8,18-20H,3-4,9-16H2,1-2H3,(H,24,26)
InChIKeyJEMDCEQBWDNILN-UHFFFAOYSA-N
XLogP4.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 54.31
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(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 3956730
[4-[[butyl-[(4-ethoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 5179532
[4-[[butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3929738
[4-[[butyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4593867
[4-[[butyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4653596
[3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3593216
3-(1-adamantyl)-1-benzyl-1-ethylurea
CID 108896014
[4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 4019378
[4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776013
[4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4264061
[4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate
CID 4276600
[4-[[butyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] methanesulfonate
CID 3479508

Frequently Asked Questions

What is the IUPAC name of [4-[[1-adamantylcarbamoyl(butyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[1-adamantylcarbamoyl(butyl)amino]methyl]phenyl] methanesulfonate (CID 3414538) is [4-[[1-adamantylcarbamoyl(butyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[1-adamantylcarbamoyl(butyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[1-adamantylcarbamoyl(butyl)amino]methyl]phenyl] methanesulfonate is CCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [4-[[1-adamantylcarbamoyl(butyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is JEMDCEQBWDNILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4S/c1-3-4-9-25(16-17-5-7-21(8-6-17)29-30(2,27)28)22(26)24-23-13-18-10-19(14-23)12-20(11-18)15-23/h5-8,18-20H,3-4,9-16H2,1-2H3,(H,24,26).
What are the key properties of [4-[[1-adamantylcarbamoyl(butyl)amino]methyl]phenyl] methanesulfonate?
[4-[[1-adamantylcarbamoyl(butyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 434.60 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-adamantylcarbamoyl(butyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3414538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).