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

C32H39N3O7S — CID 175493748

IUPACtert-butyl 4-[2-[[but-3-ynyl-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl]amino]methyl]phenyl]piperazine-1-carboxylate
SMILESC#CCCN(Cc1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1ccc2oc(C(=O)OCC)c(C)c2c1
InChIInChI=1S/C32H39N3O7S/c1-7-9-16-35(43(38,39)25-14-15-28-26(21-25)23(3)29(41-28)30(36)40-8-2)22-24-12-10-11-13-27(24)33-17-19-34(20-18-33)31(37)42-32(4,5)6/h1,10-15,21H,8-9,16-20,22H2,2-6H3
InChIKeyOTCJPSXNQYPNKX-UHFFFAOYSA-N
MW609.75 g/mol
LogP5.19
Rot. Bonds9

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

tert-butyl 4-[2-[[but-3-ynyl-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl]amino]methyl]phenyl]piperazine-1-carboxylate (PubChem CID 175493748) has the molecular formula C32H39N3O7S and a molecular weight of 609.75 g/mol. Its IUPAC name is tert-butyl 4-[2-[[but-3-ynyl-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl]amino]methyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[but-3-ynyl-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl]amino]methyl]phenyl]piperazine-1-carboxylate
PubChem CID175493748
Molecular FormulaC32H39N3O7S
Molecular Weight609.75 g/mol
Exact Mass609.25
IUPAC Nametert-butyl 4-[2-[[but-3-ynyl-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl]amino]methyl]phenyl]piperazine-1-carboxylate
SMILESC#CCCN(Cc1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1ccc2oc(C(=O)OCC)c(C)c2c1
InChIInChI=1S/C32H39N3O7S/c1-7-9-16-35(43(38,39)25-14-15-28-26(21-25)23(3)29(41-28)30(36)40-8-2)22-24-12-10-11-13-27(24)33-17-19-34(20-18-33)31(37)42-32(4,5)6/h1,10-15,21H,8-9,16-20,22H2,2-6H3
InChIKeyOTCJPSXNQYPNKX-UHFFFAOYSA-N
XLogP5.19
TPSA109.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.75
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl-(2-phenylethyl)amino]methyl]-4-fluorophenyl]piperazine-1-carboxylate
CID 175493743
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-[1-(4-methylphenyl)ethyl-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 175493760
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-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylate
CID 167174691
ethyl 5-[[2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 166065101
ethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate
CID 167174673
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-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 51856474
ethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 166065122
ethyl 3-methyl-5-[(2-phenylacetyl)sulfamoyl]-1-benzofuran-2-carboxylate
CID 169244624

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[but-3-ynyl-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl]amino]methyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[but-3-ynyl-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl]amino]methyl]phenyl]piperazine-1-carboxylate (CID 175493748) is tert-butyl 4-[2-[[but-3-ynyl-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl]amino]methyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[but-3-ynyl-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl]amino]methyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[but-3-ynyl-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl]amino]methyl]phenyl]piperazine-1-carboxylate is C#CCCN(Cc1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1ccc2oc(C(=O)OCC)c(C)c2c1.
What is the InChIKey of tert-butyl 4-[2-[[but-3-ynyl-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl]amino]methyl]phenyl]piperazine-1-carboxylate?
The InChIKey is OTCJPSXNQYPNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O7S/c1-7-9-16-35(43(38,39)25-14-15-28-26(21-25)23(3)29(41-28)30(36)40-8-2)22-24-12-10-11-13-27(24)33-17-19-34(20-18-33)31(37)42-32(4,5)6/h1,10-15,21H,8-9,16-20,22H2,2-6H3.
What are the key properties of tert-butyl 4-[2-[[but-3-ynyl-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl]amino]methyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[but-3-ynyl-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl]amino]methyl]phenyl]piperazine-1-carboxylate has a molecular weight of 609.75 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[but-3-ynyl-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl]amino]methyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 175493748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).