tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate

C24H29N3O5S — CID 142692670

IUPACtert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate
SMILESCN(c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1)S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C24H29N3O5S/c1-24(2,3)32-23(28)27-15-13-26(14-16-27)20-11-9-19(10-12-20)25(4)33(29,30)22-17-18-7-5-6-8-21(18)31-22/h5-12,17H,13-16H2,1-4H3
InChIKeyDTGFWQIFAHNFHN-UHFFFAOYSA-N
MW471.58 g/mol
LogP4.32
Rot. Bonds4

About tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate (PubChem CID 142692670) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate
PubChem CID142692670
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Nametert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate
SMILESCN(c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1)S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C24H29N3O5S/c1-24(2,3)32-23(28)27-15-13-26(14-16-27)20-11-9-19(10-12-20)25(4)33(29,30)22-17-18-7-5-6-8-21(18)31-22/h5-12,17H,13-16H2,1-4H3
InChIKeyDTGFWQIFAHNFHN-UHFFFAOYSA-N
XLogP4.32
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate (CID 142692670) is tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate is CN(c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1)S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate?
The InChIKey is DTGFWQIFAHNFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-24(2,3)32-23(28)27-15-13-26(14-16-27)20-11-9-19(10-12-20)25(4)33(29,30)22-17-18-7-5-6-8-21(18)31-22/h5-12,17H,13-16H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 142692670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).