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

C27H35N3O5S — CID 66893689

IUPACtert-butyl (2S,5R)-2,5-dimethyl-4-[[5-[(2-methylphenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
SMILESCc1ccccc1S(=O)(=O)Nc1cc(CN2C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]2C)c2occc2c1
InChIInChI=1S/C27H35N3O5S/c1-18-9-7-8-10-24(18)36(32,33)28-23-13-21-11-12-34-25(21)22(14-23)17-29-15-20(3)30(16-19(29)2)26(31)35-27(4,5)6/h7-14,19-20,28H,15-17H2,1-6H3/t19-,20+/m1/s1
InChIKeyPIMRNIKJLQJZLH-UXHICEINSA-N
MW513.66 g/mol
LogP5.37
Rot. Bonds5

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

tert-butyl (2S,5R)-2,5-dimethyl-4-[[5-[(2-methylphenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate (PubChem CID 66893689) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2,5-dimethyl-4-[[5-[(2-methylphenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2,5-dimethyl-4-[[5-[(2-methylphenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
PubChem CID66893689
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Nametert-butyl (2S,5R)-2,5-dimethyl-4-[[5-[(2-methylphenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
SMILESCc1ccccc1S(=O)(=O)Nc1cc(CN2C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]2C)c2occc2c1
InChIInChI=1S/C27H35N3O5S/c1-18-9-7-8-10-24(18)36(32,33)28-23-13-21-11-12-34-25(21)22(14-23)17-29-15-20(3)30(16-19(29)2)26(31)35-27(4,5)6/h7-14,19-20,28H,15-17H2,1-6H3/t19-,20+/m1/s1
InChIKeyPIMRNIKJLQJZLH-UXHICEINSA-N
XLogP5.37
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R,5S)-4-[[5-[(2-chlorophenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 66893651
N-[7-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1-benzofuran-5-yl]-2-methylbenzenesulfonamide
CID 66893048
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-[(4-carbamoylthiophen-2-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 98857536
tert-butyl 2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate
CID 71634951
tert-butyl (2S)-2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate
CID 97177083
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154
tert-butyl 4-[(5-nitro-1-benzofuran-7-yl)methyl]piperazine-1-carboxylate
CID 66893515
tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate
CID 86724020
tert-butyl 4,5-difluoro-2-[2-[[2-(2-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate
CID 162434228
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 4-[(1-ethylpyrazol-4-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 75451803

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2,5-dimethyl-4-[[5-[(2-methylphenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2,5-dimethyl-4-[[5-[(2-methylphenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate (CID 66893689) is tert-butyl (2S,5R)-2,5-dimethyl-4-[[5-[(2-methylphenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2,5-dimethyl-4-[[5-[(2-methylphenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2,5-dimethyl-4-[[5-[(2-methylphenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate is Cc1ccccc1S(=O)(=O)Nc1cc(CN2C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]2C)c2occc2c1.
What is the InChIKey of tert-butyl (2S,5R)-2,5-dimethyl-4-[[5-[(2-methylphenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate?
The InChIKey is PIMRNIKJLQJZLH-UXHICEINSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-18-9-7-8-10-24(18)36(32,33)28-23-13-21-11-12-34-25(21)22(14-23)17-29-15-20(3)30(16-19(29)2)26(31)35-27(4,5)6/h7-14,19-20,28H,15-17H2,1-6H3/t19-,20+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-2,5-dimethyl-4-[[5-[(2-methylphenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate?
tert-butyl (2S,5R)-2,5-dimethyl-4-[[5-[(2-methylphenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate has a molecular weight of 513.66 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2,5-dimethyl-4-[[5-[(2-methylphenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 66893689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).