tert-butyl 4-[2-[[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl-(2-phenylethyl)amino]methyl]-4-fluorophenyl]piperazine-1-carboxylate

C36H42FN3O7S — CID 175493743

IUPACtert-butyl 4-[2-[[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl-(2-phenylethyl)amino]methyl]-4-fluorophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3cc(F)ccc3N3CCN(C(=O)OC(C)(C)C)CC3)cc2c1C
InChIInChI=1S/C36H42FN3O7S/c1-6-45-34(41)33-25(2)30-23-29(13-15-32(30)46-33)48(43,44)40(17-16-26-10-8-7-9-11-26)24-27-22-28(37)12-14-31(27)38-18-20-39(21-19-38)35(42)47-36(3,4)5/h7-15,22-23H,6,16-21,24H2,1-5H3
InChIKeyZIIMRJUKRCWOOR-UHFFFAOYSA-N
MW679.81 g/mol
LogP6.55
Rot. Bonds10

About tert-butyl 4-[2-[[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl-(2-phenylethyl)amino]methyl]-4-fluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl-(2-phenylethyl)amino]methyl]-4-fluorophenyl]piperazine-1-carboxylate (PubChem CID 175493743) has the molecular formula C36H42FN3O7S and a molecular weight of 679.81 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl-(2-phenylethyl)amino]methyl]-4-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl-(2-phenylethyl)amino]methyl]-4-fluorophenyl]piperazine-1-carboxylate
PubChem CID175493743
Molecular FormulaC36H42FN3O7S
Molecular Weight679.81 g/mol
Exact Mass679.27
IUPAC Nametert-butyl 4-[2-[[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl-(2-phenylethyl)amino]methyl]-4-fluorophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3cc(F)ccc3N3CCN(C(=O)OC(C)(C)C)CC3)cc2c1C
InChIInChI=1S/C36H42FN3O7S/c1-6-45-34(41)33-25(2)30-23-29(13-15-32(30)46-33)48(43,44)40(17-16-26-10-8-7-9-11-26)24-27-22-28(37)12-14-31(27)38-18-20-39(21-19-38)35(42)47-36(3,4)5/h7-15,22-23H,6,16-21,24H2,1-5H3
InChIKeyZIIMRJUKRCWOOR-UHFFFAOYSA-N
XLogP6.55
TPSA109.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.81
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[2-[[but-3-ynyl-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl]amino]methyl]phenyl]piperazine-1-carboxylate
CID 175493748
5-[2-(furan-2-yl)ethyl-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 175493707
3-methyl-5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 175493693
ethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate
CID 167174673
ethyl 3-methyl-5-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylate
CID 167174691
ethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 167174296
ethyl 5-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 167174160
3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174309
ethyl 5-[[2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 166065101
5-[(4-chloro-2-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174367
3-methyl-5-[1-(4-methylphenyl)ethyl-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 175493760
ethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 166065122

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl-(2-phenylethyl)amino]methyl]-4-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl-(2-phenylethyl)amino]methyl]-4-fluorophenyl]piperazine-1-carboxylate (CID 175493743) is tert-butyl 4-[2-[[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl-(2-phenylethyl)amino]methyl]-4-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl-(2-phenylethyl)amino]methyl]-4-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl-(2-phenylethyl)amino]methyl]-4-fluorophenyl]piperazine-1-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3cc(F)ccc3N3CCN(C(=O)OC(C)(C)C)CC3)cc2c1C.
What is the InChIKey of tert-butyl 4-[2-[[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl-(2-phenylethyl)amino]methyl]-4-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is ZIIMRJUKRCWOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FN3O7S/c1-6-45-34(41)33-25(2)30-23-29(13-15-32(30)46-33)48(43,44)40(17-16-26-10-8-7-9-11-26)24-27-22-28(37)12-14-31(27)38-18-20-39(21-19-38)35(42)47-36(3,4)5/h7-15,22-23H,6,16-21,24H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl-(2-phenylethyl)amino]methyl]-4-fluorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl-(2-phenylethyl)amino]methyl]-4-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 679.81 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl-(2-phenylethyl)amino]methyl]-4-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 175493743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).