tert-butyl 4-[cyclopropyl-[4-[4-(methylsulfamoyl)phenyl]benzoyl]amino]piperidine-1-carboxylate

C27H35N3O5S — CID 118300931

IUPACtert-butyl 4-[cyclopropyl-[4-[4-(methylsulfamoyl)phenyl]benzoyl]amino]piperidine-1-carboxylate
SMILESCNS(=O)(=O)c1ccc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C27H35N3O5S/c1-27(2,3)35-26(32)29-17-15-23(16-18-29)30(22-11-12-22)25(31)21-7-5-19(6-8-21)20-9-13-24(14-10-20)36(33,34)28-4/h5-10,13-14,22-23,28H,11-12,15-18H2,1-4H3
InChIKeyPJQODDGIBPAFTM-UHFFFAOYSA-N
MW513.66 g/mol
LogP4.27
Rot. Bonds6

About tert-butyl 4-[cyclopropyl-[4-[4-(methylsulfamoyl)phenyl]benzoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[cyclopropyl-[4-[4-(methylsulfamoyl)phenyl]benzoyl]amino]piperidine-1-carboxylate (PubChem CID 118300931) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is tert-butyl 4-[cyclopropyl-[4-[4-(methylsulfamoyl)phenyl]benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[cyclopropyl-[4-[4-(methylsulfamoyl)phenyl]benzoyl]amino]piperidine-1-carboxylate
PubChem CID118300931
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Nametert-butyl 4-[cyclopropyl-[4-[4-(methylsulfamoyl)phenyl]benzoyl]amino]piperidine-1-carboxylate
SMILESCNS(=O)(=O)c1ccc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C27H35N3O5S/c1-27(2,3)35-26(32)29-17-15-23(16-18-29)30(22-11-12-22)25(31)21-7-5-19(6-8-21)20-9-13-24(14-10-20)36(33,34)28-4/h5-10,13-14,22-23,28H,11-12,15-18H2,1-4H3
InChIKeyPJQODDGIBPAFTM-UHFFFAOYSA-N
XLogP4.27
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[cyclopropyl-[4-(4-sulfamoylphenyl)benzoyl]amino]piperidine-1-carboxylate
CID 118300930
tert-butyl 4-[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]piperidine-1-carboxylate
CID 118300921
tert-butyl 4-[cyclopropyl-[4-(1,3-thiazol-5-yl)benzoyl]amino]piperidine-1-carboxylate
CID 73388329
tert-butyl 4-[(S)-hydroxy-[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxylate
CID 86336771
tert-butyl 4-[cyclopropyl-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]piperidine-1-carboxylate
CID 118300916
tert-butyl 4-hydroxy-4-[4-(methylsulfamoyl)phenyl]piperidine-1-carboxylate
CID 59465781
tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989206
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
tert-butyl 4-[(2-chloropyrimidine-5-carbonyl)-cyclopropylamino]piperidine-1-carboxylate
CID 86686152
tert-butyl 4-[[methyl-[4-(phenylsulfamoyl)benzoyl]amino]methyl]piperidine-1-carboxylate
CID 118720901
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
tert-butyl 4-[cyclopropyl-[1-methyl-2-(4-methylsulfonylphenyl)-2H-pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 163482301

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[cyclopropyl-[4-[4-(methylsulfamoyl)phenyl]benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[cyclopropyl-[4-[4-(methylsulfamoyl)phenyl]benzoyl]amino]piperidine-1-carboxylate (CID 118300931) is tert-butyl 4-[cyclopropyl-[4-[4-(methylsulfamoyl)phenyl]benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[cyclopropyl-[4-[4-(methylsulfamoyl)phenyl]benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[cyclopropyl-[4-[4-(methylsulfamoyl)phenyl]benzoyl]amino]piperidine-1-carboxylate is CNS(=O)(=O)c1ccc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1.
What is the InChIKey of tert-butyl 4-[cyclopropyl-[4-[4-(methylsulfamoyl)phenyl]benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is PJQODDGIBPAFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-27(2,3)35-26(32)29-17-15-23(16-18-29)30(22-11-12-22)25(31)21-7-5-19(6-8-21)20-9-13-24(14-10-20)36(33,34)28-4/h5-10,13-14,22-23,28H,11-12,15-18H2,1-4H3.
What are the key properties of tert-butyl 4-[cyclopropyl-[4-[4-(methylsulfamoyl)phenyl]benzoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[cyclopropyl-[4-[4-(methylsulfamoyl)phenyl]benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 513.66 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[cyclopropyl-[4-[4-(methylsulfamoyl)phenyl]benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118300931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).