tert-butyl 4-[3-(propylsulfonylamino)benzoyl]piperazine-1-carboxylate

C19H29N3O5S — CID 36806170

IUPACtert-butyl 4-[3-(propylsulfonylamino)benzoyl]piperazine-1-carboxylate
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H29N3O5S/c1-5-13-28(25,26)20-16-8-6-7-15(14-16)17(23)21-9-11-22(12-10-21)18(24)27-19(2,3)4/h6-8,14,20H,5,9-13H2,1-4H3
InChIKeyZLAQPSKHSJNIKN-UHFFFAOYSA-N
MW411.52 g/mol
LogP2.53
Rot. Bonds5

About tert-butyl 4-[3-(propylsulfonylamino)benzoyl]piperazine-1-carboxylate

tert-butyl 4-[3-(propylsulfonylamino)benzoyl]piperazine-1-carboxylate (PubChem CID 36806170) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is tert-butyl 4-[3-(propylsulfonylamino)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(propylsulfonylamino)benzoyl]piperazine-1-carboxylate
PubChem CID36806170
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Nametert-butyl 4-[3-(propylsulfonylamino)benzoyl]piperazine-1-carboxylate
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H29N3O5S/c1-5-13-28(25,26)20-16-8-6-7-15(14-16)17(23)21-9-11-22(12-10-21)18(24)27-19(2,3)4/h6-8,14,20H,5,9-13H2,1-4H3
InChIKeyZLAQPSKHSJNIKN-UHFFFAOYSA-N
XLogP2.53
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate
CID 166845071
N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide
CID 78846925
N-[3-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]propane-1-sulfonamide
CID 36748465
tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 51123070
N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide
CID 25335292
hydroxy-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]azanium
CID 158998587
N-[3-(3-aminopiperidine-1-carbonyl)phenyl]propane-1-sulfonamide
CID 119380877
tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
CID 31517353
N-[3-(2-ethylpiperidine-1-carbonyl)phenyl]propane-1-sulfonamide
CID 134019044
N-[3-[(3R)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide
CID 124726991
tert-butyl N-[3-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]carbamate
CID 56534026
tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate
CID 67312875

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(propylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(propylsulfonylamino)benzoyl]piperazine-1-carboxylate (CID 36806170) is tert-butyl 4-[3-(propylsulfonylamino)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(propylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(propylsulfonylamino)benzoyl]piperazine-1-carboxylate is CCCS(=O)(=O)Nc1cccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[3-(propylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The InChIKey is ZLAQPSKHSJNIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-5-13-28(25,26)20-16-8-6-7-15(14-16)17(23)21-9-11-22(12-10-21)18(24)27-19(2,3)4/h6-8,14,20H,5,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(propylsulfonylamino)benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(propylsulfonylamino)benzoyl]piperazine-1-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(propylsulfonylamino)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 36806170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).