2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-methylbenzenesulfonate

C14H21NO5S — CID 10781634

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H21NO5S/c1-11-5-7-12(8-6-11)21(17,18)19-10-9-15-13(16)20-14(2,3)4/h5-8H,9-10H2,1-4H3,(H,15,16)
InChIKeyOWNIGLWHXOENAA-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.23
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-methylbenzenesulfonate

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-methylbenzenesulfonate (PubChem CID 10781634) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-methylbenzenesulfonate
PubChem CID10781634
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H21NO5S/c1-11-5-7-12(8-6-11)21(17,18)19-10-9-15-13(16)20-14(2,3)4/h5-8H,9-10H2,1-4H3,(H,15,16)
InChIKeyOWNIGLWHXOENAA-UHFFFAOYSA-N
XLogP2.23
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.23
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-methylpropan-2-yl)oxycarbonylamino]ethyl 4-methylbenzenesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-methylbenzenesulfonate (CID 10781634) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-methylbenzenesulfonate?
The InChIKey is OWNIGLWHXOENAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-11-5-7-12(8-6-11)21(17,18)19-10-9-15-13(16)20-14(2,3)4/h5-8H,9-10H2,1-4H3,(H,15,16).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-methylbenzenesulfonate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-methylbenzenesulfonate has a molecular weight of 315.39 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10781634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).