tert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate

C18H28N2O5S — CID 139989183

IUPACtert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(NCCO)cc2)CC1
InChIInChI=1S/C18H28N2O5S/c1-18(2,3)25-17(22)20-11-8-16(9-12-20)26(23,24)15-6-4-14(5-7-15)19-10-13-21/h4-7,16,19,21H,8-13H2,1-3H3
InChIKeyGIRMNFWBZROLDQ-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.26
Rot. Bonds5

About tert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate

tert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate (PubChem CID 139989183) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate
PubChem CID139989183
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Nametert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(NCCO)cc2)CC1
InChIInChI=1S/C18H28N2O5S/c1-18(2,3)25-17(22)20-11-8-16(9-12-20)26(23,24)15-6-4-14(5-7-15)19-10-13-21/h4-7,16,19,21H,8-13H2,1-3H3
InChIKeyGIRMNFWBZROLDQ-UHFFFAOYSA-N
XLogP2.26
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
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tert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate
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1-bromo-3-ethylbenzene;tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate (CID 139989183) is tert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(NCCO)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate?
The InChIKey is GIRMNFWBZROLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-18(2,3)25-17(22)20-11-8-16(9-12-20)26(23,24)15-6-4-14(5-7-15)19-10-13-21/h4-7,16,19,21H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate?
tert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 139989183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).