tert-butyl 4-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]piperidine-1-carboxylate

C19H29N3O5S — CID 2810649

IUPACtert-butyl 4-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)NC(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H29N3O5S/c1-14-5-7-16(8-6-14)28(25,26)21-17(23)20-13-15-9-11-22(12-10-15)18(24)27-19(2,3)4/h5-8,15H,9-13H2,1-4H3,(H2,20,21,23)
InChIKeyQARBOESVSWTWCH-UHFFFAOYSA-N
MW411.52 g/mol
LogP2.63
Rot. Bonds4

About tert-butyl 4-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]piperidine-1-carboxylate (PubChem CID 2810649) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is tert-butyl 4-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]piperidine-1-carboxylate
PubChem CID2810649
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Nametert-butyl 4-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)NC(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H29N3O5S/c1-14-5-7-16(8-6-14)28(25,26)21-17(23)20-13-15-9-11-22(12-10-15)18(24)27-19(2,3)4/h5-8,15H,9-13H2,1-4H3,(H2,20,21,23)
InChIKeyQARBOESVSWTWCH-UHFFFAOYSA-N
XLogP2.63
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]piperidine-1-carboxylate (CID 2810649) is tert-butyl 4-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)NC(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]piperidine-1-carboxylate?
The InChIKey is QARBOESVSWTWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-14-5-7-16(8-6-14)28(25,26)21-17(23)20-13-15-9-11-22(12-10-15)18(24)27-19(2,3)4/h5-8,15H,9-13H2,1-4H3,(H2,20,21,23).
What are the key properties of tert-butyl 4-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]piperidine-1-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 2810649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).