tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate

C27H38N4O5S — CID 160636730

IUPACtert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCS(=O)(=O)N(Cc2ccc(C(=O)CN)cc2)c2ccccc2)CC1
InChIInChI=1S/C27H38N4O5S/c1-27(2,3)36-26(33)29-23-13-15-30(16-14-23)17-18-37(34,35)31(24-7-5-4-6-8-24)20-21-9-11-22(12-10-21)25(32)19-28/h4-12,23H,13-20,28H2,1-3H3,(H,29,33)
InChIKeyGOEGTQXFDCCSDF-UHFFFAOYSA-N
MW530.69 g/mol
LogP3.15
Rot. Bonds10

About tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate (PubChem CID 160636730) has the molecular formula C27H38N4O5S and a molecular weight of 530.69 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate
PubChem CID160636730
Molecular FormulaC27H38N4O5S
Molecular Weight530.69 g/mol
Exact Mass530.26
IUPAC Nametert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCS(=O)(=O)N(Cc2ccc(C(=O)CN)cc2)c2ccccc2)CC1
InChIInChI=1S/C27H38N4O5S/c1-27(2,3)36-26(33)29-23-13-15-30(16-14-23)17-18-37(34,35)31(24-7-5-4-6-8-24)20-21-9-11-22(12-10-21)25(32)19-28/h4-12,23H,13-20,28H2,1-3H3,(H,29,33)
InChIKeyGOEGTQXFDCCSDF-UHFFFAOYSA-N
XLogP3.15
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate
CID 160636729
methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate
CID 126541190
N-[[4-(2-aminoacetyl)phenyl]methyl]-2-(4-benzylpiperazin-1-yl)-N-phenylethanesulfonamide
CID 159257184
3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide
CID 160635120
methyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate
CID 126541158
tert-butyl N-[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771205
benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate
CID 146599653
tert-butyl N-[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771206
2-amino-1-[4-[(N-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]phenyl]ethanone
CID 159567099
tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 141133499
tert-butyl N-[1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]carbamate
CID 53328337
tert-butyl N-[1-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-yl]carbamate
CID 129121860

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate (CID 160636730) is tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CCS(=O)(=O)N(Cc2ccc(C(=O)CN)cc2)c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate?
The InChIKey is GOEGTQXFDCCSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O5S/c1-27(2,3)36-26(33)29-23-13-15-30(16-14-23)17-18-37(34,35)31(24-7-5-4-6-8-24)20-21-9-11-22(12-10-21)25(32)19-28/h4-12,23H,13-20,28H2,1-3H3,(H,29,33).
What are the key properties of tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate has a molecular weight of 530.69 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 160636730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).