[4-[[3-methylbutanoyl(3-methylbutyl)amino]methyl]phenyl] methanesulfonate

C18H29NO4S — CID 5133124

IUPAC[4-[[3-methylbutanoyl(3-methylbutyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)CC(C)C
InChIInChI=1S/C18H29NO4S/c1-14(2)10-11-19(18(20)12-15(3)4)13-16-6-8-17(9-7-16)23-24(5,21)22/h6-9,14-15H,10-13H2,1-5H3
InChIKeyNKPMAQCXODDXFM-UHFFFAOYSA-N
MW355.50 g/mol
LogP3.45
Rot. Bonds9

About [4-[[3-methylbutanoyl(3-methylbutyl)amino]methyl]phenyl] methanesulfonate

[4-[[3-methylbutanoyl(3-methylbutyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 5133124) has the molecular formula C18H29NO4S and a molecular weight of 355.50 g/mol. Its IUPAC name is [4-[[3-methylbutanoyl(3-methylbutyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[3-methylbutanoyl(3-methylbutyl)amino]methyl]phenyl] methanesulfonate
PubChem CID5133124
Molecular FormulaC18H29NO4S
Molecular Weight355.50 g/mol
Exact Mass355.18
IUPAC Name[4-[[3-methylbutanoyl(3-methylbutyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)CC(C)C
InChIInChI=1S/C18H29NO4S/c1-14(2)10-11-19(18(20)12-15(3)4)13-16-6-8-17(9-7-16)23-24(5,21)22/h6-9,14-15H,10-13H2,1-5H3
InChIKeyNKPMAQCXODDXFM-UHFFFAOYSA-N
XLogP3.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(3,5-dichlorobenzoyl)-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate
CID 4530183
[4-[[3-methylbutyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate
CID 11903387
[4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776013
[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776024
[4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4167850
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4054762
[4-[[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate
CID 3573789
ethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate
CID 3554898
[4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42776962
[4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4182567
[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4046636
[4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3462061

Frequently Asked Questions

What is the IUPAC name of [4-[[3-methylbutanoyl(3-methylbutyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[3-methylbutanoyl(3-methylbutyl)amino]methyl]phenyl] methanesulfonate (CID 5133124) is [4-[[3-methylbutanoyl(3-methylbutyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[3-methylbutanoyl(3-methylbutyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[3-methylbutanoyl(3-methylbutyl)amino]methyl]phenyl] methanesulfonate is CC(C)CCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)CC(C)C.
What is the InChIKey of [4-[[3-methylbutanoyl(3-methylbutyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is NKPMAQCXODDXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4S/c1-14(2)10-11-19(18(20)12-15(3)4)13-16-6-8-17(9-7-16)23-24(5,21)22/h6-9,14-15H,10-13H2,1-5H3.
What are the key properties of [4-[[3-methylbutanoyl(3-methylbutyl)amino]methyl]phenyl] methanesulfonate?
[4-[[3-methylbutanoyl(3-methylbutyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 355.50 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-methylbutanoyl(3-methylbutyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 5133124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).