tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate

C15H24N4O4S — CID 58901777

IUPACtert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(N)cc2N)CC1
InChIInChI=1S/C15H24N4O4S/c1-15(2,3)23-14(20)18-6-8-19(9-7-18)24(21,22)13-5-4-11(16)10-12(13)17/h4-5,10H,6-9,16-17H2,1-3H3
InChIKeyXHBFYOCXIRHBMP-UHFFFAOYSA-N
MW356.45 g/mol
LogP1.09
Rot. Bonds2

About tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate

tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 58901777) has the molecular formula C15H24N4O4S and a molecular weight of 356.45 g/mol. Its IUPAC name is tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate
PubChem CID58901777
Molecular FormulaC15H24N4O4S
Molecular Weight356.45 g/mol
Exact Mass356.15
IUPAC Nametert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(N)cc2N)CC1
InChIInChI=1S/C15H24N4O4S/c1-15(2,3)23-14(20)18-6-8-19(9-7-18)24(21,22)13-5-4-11(16)10-12(13)17/h4-5,10H,6-9,16-17H2,1-3H3
InChIKeyXHBFYOCXIRHBMP-UHFFFAOYSA-N
XLogP1.09
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylic acid
CID 69446701
methyl 4-(2-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 61125659
tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
CID 46743486
4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 45328397
tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 59152078
tert-butyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 66820256
methyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 61125849
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate
CID 104933242
tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 11739940
tert-butyl 4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
CID 170143798

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate (CID 58901777) is tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(N)cc2N)CC1.
What is the InChIKey of tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is XHBFYOCXIRHBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4S/c1-15(2,3)23-14(20)18-6-8-19(9-7-18)24(21,22)13-5-4-11(16)10-12(13)17/h4-5,10H,6-9,16-17H2,1-3H3.
What are the key properties of tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate?
tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 58901777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).