tert-butyl 4-[(S)-hydroxy-[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxylate

C18H28N2O5S — CID 86336771

IUPACtert-butyl 4-[(S)-hydroxy-[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCNS(=O)(=O)c1ccc([C@@H](O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H28N2O5S/c1-18(2,3)25-17(22)20-11-9-14(10-12-20)16(21)13-5-7-15(8-6-13)26(23,24)19-4/h5-8,14,16,19,21H,9-12H2,1-4H3/t16-/m1/s1
InChIKeyNMUAJEWPMXJXTR-MRXNPFEDSA-N
MW384.50 g/mol
LogP2.28
Rot. Bonds4

About tert-butyl 4-[(S)-hydroxy-[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxylate

tert-butyl 4-[(S)-hydroxy-[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxylate (PubChem CID 86336771) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is tert-butyl 4-[(S)-hydroxy-[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(S)-hydroxy-[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxylate
PubChem CID86336771
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Nametert-butyl 4-[(S)-hydroxy-[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCNS(=O)(=O)c1ccc([C@@H](O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H28N2O5S/c1-18(2,3)25-17(22)20-11-9-14(10-12-20)16(21)13-5-7-15(8-6-13)26(23,24)19-4/h5-8,14,16,19,21H,9-12H2,1-4H3/t16-/m1/s1
InChIKeyNMUAJEWPMXJXTR-MRXNPFEDSA-N
XLogP2.28
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 4-[hydroxy-(6-methyl-3-pyridinyl)methyl]piperidine-1-carboxylate;ethane
CID 163385940
tert-butyl 4-[cyclopropyl-[4-[4-(methylsulfamoyl)phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 118300931
tert-butyl 4-hydroxy-4-[4-(methylsulfamoyl)phenyl]piperidine-1-carboxylate
CID 59465781
tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate
CID 155162949
tert-butyl 4-[(R)-amino-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 95503611
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698
tert-butyl 4-[fluoro-(4-hydroxyphenyl)methyl]piperidine-1-carboxylate
CID 83855819
4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid
CID 83855984
tert-butyl 4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 89125726

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(S)-hydroxy-[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(S)-hydroxy-[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxylate (CID 86336771) is tert-butyl 4-[(S)-hydroxy-[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(S)-hydroxy-[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(S)-hydroxy-[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxylate is CNS(=O)(=O)c1ccc([C@@H](O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[(S)-hydroxy-[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is NMUAJEWPMXJXTR-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-18(2,3)25-17(22)20-11-9-14(10-12-20)16(21)13-5-7-15(8-6-13)26(23,24)19-4/h5-8,14,16,19,21H,9-12H2,1-4H3/t16-/m1/s1.
What are the key properties of tert-butyl 4-[(S)-hydroxy-[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[(S)-hydroxy-[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(S)-hydroxy-[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 86336771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).