tert-butyl 4-[4-(1-benzofuran-2-ylsulfonylamino)phenyl]piperazine-1-carboxylate

C23H27N3O5S — CID 142692669

IUPACtert-butyl 4-[4-(1-benzofuran-2-ylsulfonylamino)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NS(=O)(=O)c3cc4ccccc4o3)cc2)CC1
InChIInChI=1S/C23H27N3O5S/c1-23(2,3)31-22(27)26-14-12-25(13-15-26)19-10-8-18(9-11-19)24-32(28,29)21-16-17-6-4-5-7-20(17)30-21/h4-11,16,24H,12-15H2,1-3H3
InChIKeyDZDQWYGUSWOHBL-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.29
Rot. Bonds4

About tert-butyl 4-[4-(1-benzofuran-2-ylsulfonylamino)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(1-benzofuran-2-ylsulfonylamino)phenyl]piperazine-1-carboxylate (PubChem CID 142692669) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is tert-butyl 4-[4-(1-benzofuran-2-ylsulfonylamino)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(1-benzofuran-2-ylsulfonylamino)phenyl]piperazine-1-carboxylate
PubChem CID142692669
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Nametert-butyl 4-[4-(1-benzofuran-2-ylsulfonylamino)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NS(=O)(=O)c3cc4ccccc4o3)cc2)CC1
InChIInChI=1S/C23H27N3O5S/c1-23(2,3)31-22(27)26-14-12-25(13-15-26)19-10-8-18(9-11-19)24-32(28,29)21-16-17-6-4-5-7-20(17)30-21/h4-11,16,24H,12-15H2,1-3H3
InChIKeyDZDQWYGUSWOHBL-UHFFFAOYSA-N
XLogP4.29
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate
CID 142692670
tert-butyl 4-(2-carbamoyl-1-benzofuran-5-yl)piperazine-1-carboxylate
CID 11244883
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162647853
tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69449699
tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate
CID 20785686
tert-butyl 4-[4-[(2-methylsulfanylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69449605
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-[5-[(5-chloronaphthalen-2-yl)sulfonylamino]-2-methoxyphenyl]piperazine-1-carboxylate
CID 151991692

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(1-benzofuran-2-ylsulfonylamino)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(1-benzofuran-2-ylsulfonylamino)phenyl]piperazine-1-carboxylate (CID 142692669) is tert-butyl 4-[4-(1-benzofuran-2-ylsulfonylamino)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(1-benzofuran-2-ylsulfonylamino)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(1-benzofuran-2-ylsulfonylamino)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(NS(=O)(=O)c3cc4ccccc4o3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(1-benzofuran-2-ylsulfonylamino)phenyl]piperazine-1-carboxylate?
The InChIKey is DZDQWYGUSWOHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-23(2,3)31-22(27)26-14-12-25(13-15-26)19-10-8-18(9-11-19)24-32(28,29)21-16-17-6-4-5-7-20(17)30-21/h4-11,16,24H,12-15H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(1-benzofuran-2-ylsulfonylamino)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(1-benzofuran-2-ylsulfonylamino)phenyl]piperazine-1-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(1-benzofuran-2-ylsulfonylamino)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 142692669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).