tert-butyl (2R,5S)-4-[[5-[(2-chlorophenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate

C26H32ClN3O5S — CID 66893651

IUPACtert-butyl (2R,5S)-4-[[5-[(2-chlorophenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cc(NS(=O)(=O)c3ccccc3Cl)cc3ccoc23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H32ClN3O5S/c1-17-15-30(25(31)35-26(3,4)5)18(2)14-29(17)16-20-13-21(12-19-10-11-34-24(19)20)28-36(32,33)23-9-7-6-8-22(23)27/h6-13,17-18,28H,14-16H2,1-5H3/t17-,18+/m0/s1
InChIKeyFAWGBTBTUXXMMC-ZWKOTPCHSA-N
MW534.08 g/mol
LogP5.72
Rot. Bonds5

About tert-butyl (2R,5S)-4-[[5-[(2-chlorophenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[[5-[(2-chlorophenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 66893651) has the molecular formula C26H32ClN3O5S and a molecular weight of 534.08 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[[5-[(2-chlorophenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[[5-[(2-chlorophenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID66893651
Molecular FormulaC26H32ClN3O5S
Molecular Weight534.08 g/mol
Exact Mass533.18
IUPAC Nametert-butyl (2R,5S)-4-[[5-[(2-chlorophenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cc(NS(=O)(=O)c3ccccc3Cl)cc3ccoc23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H32ClN3O5S/c1-17-15-30(25(31)35-26(3,4)5)18(2)14-29(17)16-20-13-21(12-19-10-11-34-24(19)20)28-36(32,33)23-9-7-6-8-22(23)27/h6-13,17-18,28H,14-16H2,1-5H3/t17-,18+/m0/s1
InChIKeyFAWGBTBTUXXMMC-ZWKOTPCHSA-N
XLogP5.72
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.08
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,5S)-4-[[5-[(2-chlorophenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S,5R)-2,5-dimethyl-4-[[5-[(2-methylphenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 66893689
tert-butyl (1S,4S)-5-[(5-amino-1-benzofuran-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66892831
tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 159208341
tert-butyl (2R,5S)-4-[(4-carbamoylthiophen-2-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 98857536
2-methoxy-5-methyl-N-[7-[(3-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide
CID 66893588
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154
tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate
CID 86724020
tert-butyl 4-[(5-nitro-1-benzofuran-7-yl)methyl]piperazine-1-carboxylate
CID 66893515
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 66770853
tert-butyl N-[(2-chlorophenyl)sulfonylamino]carbamate
CID 8500976
tert-butyl (2S)-4-(3-chloropropyl)-2,5-dimethylpiperazine-1-carboxylate
CID 89173836
tert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 77303344

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[[5-[(2-chlorophenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[[5-[(2-chlorophenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate (CID 66893651) is tert-butyl (2R,5S)-4-[[5-[(2-chlorophenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[[5-[(2-chlorophenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[[5-[(2-chlorophenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(Cc2cc(NS(=O)(=O)c3ccccc3Cl)cc3ccoc23)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-[[5-[(2-chlorophenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is FAWGBTBTUXXMMC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H32ClN3O5S/c1-17-15-30(25(31)35-26(3,4)5)18(2)14-29(17)16-20-13-21(12-19-10-11-34-24(19)20)28-36(32,33)23-9-7-6-8-22(23)27/h6-13,17-18,28H,14-16H2,1-5H3/t17-,18+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[[5-[(2-chlorophenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[[5-[(2-chlorophenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 534.08 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[[5-[(2-chlorophenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 66893651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).