[4-[[butyl-(3-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate

C20H25NO5S — CID 4283471

IUPAC[4-[[butyl-(3-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1cccc(OC)c1
InChIInChI=1S/C20H25NO5S/c1-4-5-13-21(20(22)17-7-6-8-19(14-17)25-2)15-16-9-11-18(12-10-16)26-27(3,23)24/h6-12,14H,4-5,13,15H2,1-3H3
InChIKeyZCGYGFDLUXREND-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.48
Rot. Bonds9

About [4-[[butyl-(3-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate

[4-[[butyl-(3-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 4283471) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is [4-[[butyl-(3-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[butyl-(3-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate
PubChem CID4283471
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name[4-[[butyl-(3-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1cccc(OC)c1
InChIInChI=1S/C20H25NO5S/c1-4-5-13-21(20(22)17-7-6-8-19(14-17)25-2)15-16-9-11-18(12-10-16)26-27(3,23)24/h6-12,14H,4-5,13,15H2,1-3H3
InChIKeyZCGYGFDLUXREND-UHFFFAOYSA-N
XLogP3.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[[butyl-(3-methoxybenzoyl)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-[[butyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4653596
[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-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4264061
3-methoxy-N,N-dipropylbenzamide
CID 669439
[4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3553851
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-methoxybenzamide
CID 4042213
[4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4239614
[4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate
CID 4276600
[4-[[butyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] methanesulfonate
CID 3479508
[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
CID 3602484
N,N-dibutyl-4-methoxybenzamide
CID 2163395

Frequently Asked Questions

What is the IUPAC name of [4-[[butyl-(3-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[butyl-(3-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate (CID 4283471) is [4-[[butyl-(3-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[butyl-(3-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[butyl-(3-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate is CCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1cccc(OC)c1.
What is the InChIKey of [4-[[butyl-(3-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is ZCGYGFDLUXREND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-4-5-13-21(20(22)17-7-6-8-19(14-17)25-2)15-16-9-11-18(12-10-16)26-27(3,23)24/h6-12,14H,4-5,13,15H2,1-3H3.
What are the key properties of [4-[[butyl-(3-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate?
[4-[[butyl-(3-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 391.49 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butyl-(3-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4283471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).