2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C23H38N2O7S — CID 156865833

IUPAC2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCN2CCC(NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H38N2O7S/c1-19-5-7-21(8-6-19)33(27,28)31-18-17-30-16-15-29-14-13-25-11-9-20(10-12-25)24-22(26)32-23(2,3)4/h5-8,20H,9-18H2,1-4H3,(H,24,26)
InChIKeyUGKUQVCGQYHWEP-UHFFFAOYSA-N
MW486.63 g/mol
LogP2.72
Rot. Bonds12

About 2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 156865833) has the molecular formula C23H38N2O7S and a molecular weight of 486.63 g/mol. Its IUPAC name is 2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID156865833
Molecular FormulaC23H38N2O7S
Molecular Weight486.63 g/mol
Exact Mass486.24
IUPAC Name2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCN2CCC(NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H38N2O7S/c1-19-5-7-21(8-6-19)33(27,28)31-18-17-30-16-15-29-14-13-25-11-9-20(10-12-25)24-22(26)32-23(2,3)4/h5-8,20H,9-18H2,1-4H3,(H,24,26)
InChIKeyUGKUQVCGQYHWEP-UHFFFAOYSA-N
XLogP2.72
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

4-methyl-2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethyl]benzenesulfonic acid
CID 175192025
tert-butyl N-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]piperidin-4-yl]carbamate
CID 156865630
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate
CID 133053457
tert-butyl N-[1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]carbamate
CID 53328337
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
tert-butyl N-[1-[2-(2-prop-2-ynoxyethoxy)ethyl]piperidin-4-yl]carbamate
CID 177054515
[5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 87372698
tert-butyl N-[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771205
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
tert-butyl N-[1-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]piperidin-4-yl]carbamate
CID 150667469
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
tert-butyl N-[1-[2-[2-(2-fluoro-4-nitrophenoxy)ethoxy]ethyl]piperidin-4-yl]carbamate
CID 171637403

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 156865833) is 2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCCN2CCC(NC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of 2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is UGKUQVCGQYHWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O7S/c1-19-5-7-21(8-6-19)33(27,28)31-18-17-30-16-15-29-14-13-25-11-9-20(10-12-25)24-22(26)32-23(2,3)4/h5-8,20H,9-18H2,1-4H3,(H,24,26).
What are the key properties of 2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 486.63 g/mol, XLogP of 2.72, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 156865833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).