tert-butyl 3-[[3-(tert-butylsulfamoyl)phenyl]carbamoyl]piperidine-1-carboxylate

C21H33N3O5S — CID 55438893

IUPACtert-butyl 3-[[3-(tert-butylsulfamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C21H33N3O5S/c1-20(2,3)23-30(27,28)17-11-7-10-16(13-17)22-18(25)15-9-8-12-24(14-15)19(26)29-21(4,5)6/h7,10-11,13,15,23H,8-9,12,14H2,1-6H3,(H,22,25)
InChIKeyLMVRLEVGNLJTHO-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl 3-[[3-(tert-butylsulfamoyl)phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[3-(tert-butylsulfamoyl)phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 55438893) has the molecular formula C21H33N3O5S and a molecular weight of 439.58 g/mol. Its IUPAC name is tert-butyl 3-[[3-(tert-butylsulfamoyl)phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(tert-butylsulfamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID55438893
Molecular FormulaC21H33N3O5S
Molecular Weight439.58 g/mol
Exact Mass439.21
IUPAC Nametert-butyl 3-[[3-(tert-butylsulfamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C21H33N3O5S/c1-20(2,3)23-30(27,28)17-11-7-10-16(13-17)22-18(25)15-9-8-12-24(14-15)19(26)29-21(4,5)6/h7,10-11,13,15,23H,8-9,12,14H2,1-6H3,(H,22,25)
InChIKeyLMVRLEVGNLJTHO-UHFFFAOYSA-N
XLogP3.35
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[3-(furan-2-ylmethylsulfamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 55439389
tert-butyl 3-[(3-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24535934
tert-butyl 3-[(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 51255258
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl 3-[[4-(ethylsulfonylamino)phenyl]carbamoyl]piperidine-1-carboxylate
CID 55960977
tert-butyl 3-[(4-bromo-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554271
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398
tert-butyl 3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 47045246
ethyl 3-[[3-(diethylsulfamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 42948173
3-amino-N-[3-(tert-butylsulfamoyl)phenyl]cyclohexane-1-carboxamide
CID 119688782
tert-butyl 3-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24513638
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(tert-butylsulfamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(tert-butylsulfamoyl)phenyl]carbamoyl]piperidine-1-carboxylate (CID 55438893) is tert-butyl 3-[[3-(tert-butylsulfamoyl)phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(tert-butylsulfamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(tert-butylsulfamoyl)phenyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-[[3-(tert-butylsulfamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is LMVRLEVGNLJTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5S/c1-20(2,3)23-30(27,28)17-11-7-10-16(13-17)22-18(25)15-9-8-12-24(14-15)19(26)29-21(4,5)6/h7,10-11,13,15,23H,8-9,12,14H2,1-6H3,(H,22,25).
What are the key properties of tert-butyl 3-[[3-(tert-butylsulfamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[[3-(tert-butylsulfamoyl)phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 439.58 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(tert-butylsulfamoyl)phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 55438893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).