tert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate

C24H31FN2O5S — CID 169372479

IUPACtert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)cc1
InChIInChI=1S/C24H31FN2O5S/c1-17-5-8-20(9-6-17)33(29,30)26-19-7-10-22(21(25)15-19)31-16-18-11-13-27(14-12-18)23(28)32-24(2,3)4/h5-10,15,18,26H,11-14,16H2,1-4H3
InChIKeyKHHRUXZJTWJQFU-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.96
Rot. Bonds6

About tert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 169372479) has the molecular formula C24H31FN2O5S and a molecular weight of 478.59 g/mol. Its IUPAC name is tert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate
PubChem CID169372479
Molecular FormulaC24H31FN2O5S
Molecular Weight478.59 g/mol
Exact Mass478.19
IUPAC Nametert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)cc1
InChIInChI=1S/C24H31FN2O5S/c1-17-5-8-20(9-6-17)33(29,30)26-19-7-10-22(21(25)15-19)31-16-18-11-13-27(14-12-18)23(28)32-24(2,3)4/h5-10,15,18,26H,11-14,16H2,1-4H3
InChIKeyKHHRUXZJTWJQFU-UHFFFAOYSA-N
XLogP4.96
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24993711
tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 169372481
tert-butyl 4-[[2-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 130475928
tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169371783
tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate
CID 168514807
N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169371020
tert-butyl 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperidine-1-carboxylate
CID 169370645
tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698
N-[4-(cyclobutylmethoxy)-3,5-difluorophenyl]-4-methylbenzenesulfonamide
CID 169370952
tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24994032
tert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate
CID 103818046
tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 118053135

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate (CID 169372479) is tert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)Nc2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)cc1.
What is the InChIKey of tert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is KHHRUXZJTWJQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O5S/c1-17-5-8-20(9-6-17)33(29,30)26-19-7-10-22(21(25)15-19)31-16-18-11-13-27(14-12-18)23(28)32-24(2,3)4/h5-10,15,18,26H,11-14,16H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 169372479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).