tert-butyl (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylate

C16H25N3O4S — CID 59325159

IUPACtert-butyl (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@H](Cc2ccc(S(N)(=O)=O)cc2)C1
InChIInChI=1S/C16H25N3O4S/c1-16(2,3)23-15(20)19-9-8-18-13(11-19)10-12-4-6-14(7-5-12)24(17,21)22/h4-7,13,18H,8-11H2,1-3H3,(H2,17,21,22)/t13-/m1/s1
InChIKeyUNQCYNXSGCHOFH-CYBMUJFWSA-N
MW355.46 g/mol
LogP1.09
Rot. Bonds3

About tert-butyl (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylate

tert-butyl (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 59325159) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylate
PubChem CID59325159
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Nametert-butyl (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@H](Cc2ccc(S(N)(=O)=O)cc2)C1
InChIInChI=1S/C16H25N3O4S/c1-16(2,3)23-15(20)19-9-8-18-13(11-19)10-12-4-6-14(7-5-12)24(17,21)22/h4-7,13,18H,8-11H2,1-3H3,(H2,17,21,22)/t13-/m1/s1
InChIKeyUNQCYNXSGCHOFH-CYBMUJFWSA-N
XLogP1.09
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylate (CID 59325159) is tert-butyl (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN[C@H](Cc2ccc(S(N)(=O)=O)cc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is UNQCYNXSGCHOFH-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-16(2,3)23-15(20)19-9-8-18-13(11-19)10-12-4-6-14(7-5-12)24(17,21)22/h4-7,13,18H,8-11H2,1-3H3,(H2,17,21,22)/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylate?
tert-butyl (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 59325159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).