methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate

C27H37N3O6S — CID 126541190

IUPACmethyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)CCN2CCC(NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H37N3O6S/c1-27(2,3)36-26(32)28-23-14-16-29(17-15-23)18-19-37(33,34)30(24-8-6-5-7-9-24)20-21-10-12-22(13-11-21)25(31)35-4/h5-13,23H,14-20H2,1-4H3,(H,28,32)
InChIKeyXTYZKRCOYXZOKJ-UHFFFAOYSA-N
MW531.68 g/mol
LogP3.80
Rot. Bonds9

About methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate

methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate (PubChem CID 126541190) has the molecular formula C27H37N3O6S and a molecular weight of 531.68 g/mol. Its IUPAC name is methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate
PubChem CID126541190
Molecular FormulaC27H37N3O6S
Molecular Weight531.68 g/mol
Exact Mass531.24
IUPAC Namemethyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)CCN2CCC(NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H37N3O6S/c1-27(2,3)36-26(32)28-23-14-16-29(17-15-23)18-19-37(33,34)30(24-8-6-5-7-9-24)20-21-10-12-22(13-11-21)25(31)35-4/h5-13,23H,14-20H2,1-4H3,(H,28,32)
InChIKeyXTYZKRCOYXZOKJ-UHFFFAOYSA-N
XLogP3.80
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate 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
tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate
CID 160636730
methyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate
CID 126541158
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-2-piperidin-1-ylethanesulfonamide;methyl 4-[[N-(2-piperidin-1-ylethylsulfonyl)anilino]methyl]benzoate
CID 162151350
N-[[4-(2-aminoacetyl)phenyl]methyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-N-phenylpropane-1-sulfonamide;methyl 4-[[N-[3-[(3S)-3-fluoropyrrolidin-1-yl]propylsulfonyl]anilino]methyl]benzoate
CID 162027373
1-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]-1-phenylethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine
CID 126506875
methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate
CID 159868704
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
benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate
CID 146599653
methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate
CID 126507925
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 methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate?
The IUPAC name of methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate (CID 126541190) is methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate is COC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)CCN2CCC(NC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate?
The InChIKey is XTYZKRCOYXZOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6S/c1-27(2,3)36-26(32)28-23-14-16-29(17-15-23)18-19-37(33,34)30(24-8-6-5-7-9-24)20-21-10-12-22(13-11-21)25(31)35-4/h5-13,23H,14-20H2,1-4H3,(H,28,32).
What are the key properties of methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate?
methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate has a molecular weight of 531.68 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate is sourced from PubChem (CID 126541190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).