[4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate

C18H28N2O5S — CID 4019378

IUPAC[4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCNC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)CC1CCCO1
InChIInChI=1S/C18H28N2O5S/c1-3-4-11-19-18(21)20(14-17-6-5-12-24-17)13-15-7-9-16(10-8-15)25-26(2,22)23/h7-10,17H,3-6,11-14H2,1-2H3,(H,19,21)
InChIKeyYBSYJTBJDPVUPO-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.52
Rot. Bonds9

About [4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate

[4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 4019378) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is [4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
PubChem CID4019378
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Name[4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCNC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)CC1CCCO1
InChIInChI=1S/C18H28N2O5S/c1-3-4-11-19-18(21)20(14-17-6-5-12-24-17)13-15-7-9-16(10-8-15)25-26(2,22)23/h7-10,17H,3-6,11-14H2,1-2H3,(H,19,21)
InChIKeyYBSYJTBJDPVUPO-UHFFFAOYSA-N
XLogP2.52
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7414570
[4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7287996
ethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate
CID 7216377
[4-[[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3340950
[4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7482553
[4-[[(3-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3364306
[4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 3982068
[4-[[ethylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] 2-(dimethylsulfamoyl)benzenesulfonate
CID 71955012
[4-[[[(2S)-oxolan-2-yl]methyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7283238
[4-[[[(2R)-oxolan-2-yl]methyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7283239
N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5034344
butyl 2-[4-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate
CID 71955232

Frequently Asked Questions

What is the IUPAC name of [4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate (CID 4019378) is [4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate is CCCCNC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)CC1CCCO1.
What is the InChIKey of [4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is YBSYJTBJDPVUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-3-4-11-19-18(21)20(14-17-6-5-12-24-17)13-15-7-9-16(10-8-15)25-26(2,22)23/h7-10,17H,3-6,11-14H2,1-2H3,(H,19,21).
What are the key properties of [4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
[4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 384.50 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4019378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).