tert-butyl 4-[5-(benzenesulfonyl)-2-(2-chloroethoxy)anilino]-3-fluoropiperidine-1-carboxylate

C24H30ClFN2O5S — CID 137481778

IUPACtert-butyl 4-[5-(benzenesulfonyl)-2-(2-chloroethoxy)anilino]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(S(=O)(=O)c3ccccc3)ccc2OCCCl)C(F)C1
InChIInChI=1S/C24H30ClFN2O5S/c1-24(2,3)33-23(29)28-13-11-20(19(26)16-28)27-21-15-18(9-10-22(21)32-14-12-25)34(30,31)17-7-5-4-6-8-17/h4-10,15,19-20,27H,11-14,16H2,1-3H3
InChIKeyHUUXMXAOHKTGIJ-UHFFFAOYSA-N
MW513.03 g/mol
LogP4.90
Rot. Bonds7

About tert-butyl 4-[5-(benzenesulfonyl)-2-(2-chloroethoxy)anilino]-3-fluoropiperidine-1-carboxylate

tert-butyl 4-[5-(benzenesulfonyl)-2-(2-chloroethoxy)anilino]-3-fluoropiperidine-1-carboxylate (PubChem CID 137481778) has the molecular formula C24H30ClFN2O5S and a molecular weight of 513.03 g/mol. Its IUPAC name is tert-butyl 4-[5-(benzenesulfonyl)-2-(2-chloroethoxy)anilino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(benzenesulfonyl)-2-(2-chloroethoxy)anilino]-3-fluoropiperidine-1-carboxylate
PubChem CID137481778
Molecular FormulaC24H30ClFN2O5S
Molecular Weight513.03 g/mol
Exact Mass512.15
IUPAC Nametert-butyl 4-[5-(benzenesulfonyl)-2-(2-chloroethoxy)anilino]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(S(=O)(=O)c3ccccc3)ccc2OCCCl)C(F)C1
InChIInChI=1S/C24H30ClFN2O5S/c1-24(2,3)33-23(29)28-13-11-20(19(26)16-28)27-21-15-18(9-10-22(21)32-14-12-25)34(30,31)17-7-5-4-6-8-17/h4-10,15,19-20,27H,11-14,16H2,1-3H3
InChIKeyHUUXMXAOHKTGIJ-UHFFFAOYSA-N
XLogP4.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.03
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate
CID 167457024
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302
tert-butyl 4-[[3-(2-chlorophenoxy)-2,2-dimethylpropanoyl]amino]-3-fluoropiperidine-1-carboxylate
CID 175540045
tert-butyl 4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 67345252
tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[(4-phenylsulfanylphenyl)methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate
CID 58440317
tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate
CID 165372947
tert-butyl (3S)-3-fluoro-4-(2-methylhydrazinyl)piperidine-1-carboxylate
CID 170194480
tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
CID 162745981
tert-butyl (3S,4R)-4-[[2-carbamothioyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 157047571
tert-butyl (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 166967917
tert-butyl 3-[4-(3-chlorophenyl)sulfonyl-2-methoxyphenyl]pyrrolidine-1-carboxylate
CID 66877481
tert-butyl (3R,4S)-4-(4-benzylpiperazin-1-yl)-3-fluoropiperidine-1-carboxylate
CID 172617143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(benzenesulfonyl)-2-(2-chloroethoxy)anilino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(benzenesulfonyl)-2-(2-chloroethoxy)anilino]-3-fluoropiperidine-1-carboxylate (CID 137481778) is tert-butyl 4-[5-(benzenesulfonyl)-2-(2-chloroethoxy)anilino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(benzenesulfonyl)-2-(2-chloroethoxy)anilino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(benzenesulfonyl)-2-(2-chloroethoxy)anilino]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(S(=O)(=O)c3ccccc3)ccc2OCCCl)C(F)C1.
What is the InChIKey of tert-butyl 4-[5-(benzenesulfonyl)-2-(2-chloroethoxy)anilino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is HUUXMXAOHKTGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN2O5S/c1-24(2,3)33-23(29)28-13-11-20(19(26)16-28)27-21-15-18(9-10-22(21)32-14-12-25)34(30,31)17-7-5-4-6-8-17/h4-10,15,19-20,27H,11-14,16H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(benzenesulfonyl)-2-(2-chloroethoxy)anilino]-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-[5-(benzenesulfonyl)-2-(2-chloroethoxy)anilino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 513.03 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(benzenesulfonyl)-2-(2-chloroethoxy)anilino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 137481778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).