[2-[2-(butoxycarbonylamino)ethyl]phenyl] methanesulfonate

C14H21NO5S — CID 88708329

IUPAC[2-[2-(butoxycarbonylamino)ethyl]phenyl] methanesulfonate
SMILESCCCCOC(=O)NCCc1ccccc1OS(C)(=O)=O
InChIInChI=1S/C14H21NO5S/c1-3-4-11-19-14(16)15-10-9-12-7-5-6-8-13(12)20-21(2,17)18/h5-8H,3-4,9-11H2,1-2H3,(H,15,16)
InChIKeyQZNSCPWZVJUCNB-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.09
Rot. Bonds8

About [2-[2-(butoxycarbonylamino)ethyl]phenyl] methanesulfonate

[2-[2-(butoxycarbonylamino)ethyl]phenyl] methanesulfonate (PubChem CID 88708329) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is [2-[2-(butoxycarbonylamino)ethyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[2-(butoxycarbonylamino)ethyl]phenyl] methanesulfonate
PubChem CID88708329
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name[2-[2-(butoxycarbonylamino)ethyl]phenyl] methanesulfonate
SMILESCCCCOC(=O)NCCc1ccccc1OS(C)(=O)=O
InChIInChI=1S/C14H21NO5S/c1-3-4-11-19-14(16)15-10-9-12-7-5-6-8-13(12)20-21(2,17)18/h5-8H,3-4,9-11H2,1-2H3,(H,15,16)
InChIKeyQZNSCPWZVJUCNB-UHFFFAOYSA-N
XLogP2.09
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.09
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 [2-[2-(butoxycarbonylamino)ethyl]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

[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate
CID 175577390
butyl N-[(2-methylphenyl)methyl]carbamate
CID 70509703
butyl 2-[2-(2-ethoxyphenyl)ethylcarbamoylamino]benzoate
CID 3399689
butyl N-(5-phenylpentyl)carbamate
CID 69404409
butyl N-(2-naphthalen-1-yloxyethyl)carbamate
CID 19174706
2-(butoxycarbonylamino)ethyl benzoate
CID 570837
methyl 2-(2-methylsulfonyloxyphenyl)acetate
CID 140986015
butyl N-[2-[(2-phenoxyacetyl)amino]ethyl]carbamate
CID 108573944
[2-[2-(butylamino)-2-oxoethyl]phenyl] sulfamate
CID 70535528
butyl N-[2-(naphthalene-1-carbonylamino)ethyl]carbamate
CID 108573171
butyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate
CID 108571865
decyl N-(4-phenylbutyl)carbamate
CID 101211373

Frequently Asked Questions

What is the IUPAC name of [2-[2-(butoxycarbonylamino)ethyl]phenyl] methanesulfonate?
The IUPAC name of [2-[2-(butoxycarbonylamino)ethyl]phenyl] methanesulfonate (CID 88708329) is [2-[2-(butoxycarbonylamino)ethyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-[2-(butoxycarbonylamino)ethyl]phenyl] methanesulfonate?
The canonical SMILES for [2-[2-(butoxycarbonylamino)ethyl]phenyl] methanesulfonate is CCCCOC(=O)NCCc1ccccc1OS(C)(=O)=O.
What is the InChIKey of [2-[2-(butoxycarbonylamino)ethyl]phenyl] methanesulfonate?
The InChIKey is QZNSCPWZVJUCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-3-4-11-19-14(16)15-10-9-12-7-5-6-8-13(12)20-21(2,17)18/h5-8H,3-4,9-11H2,1-2H3,(H,15,16).
What are the key properties of [2-[2-(butoxycarbonylamino)ethyl]phenyl] methanesulfonate?
[2-[2-(butoxycarbonylamino)ethyl]phenyl] methanesulfonate has a molecular weight of 315.39 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(butoxycarbonylamino)ethyl]phenyl] methanesulfonate is sourced from PubChem (CID 88708329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).