tert-butyl 4-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-4-fluoropiperidine-1-carboxylate

C16H22ClFN2O5S — CID 118540436

IUPACtert-butyl 4-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(S(=O)(=O)c2c(Cl)ccc(N)c2O)CC1
InChIInChI=1S/C16H22ClFN2O5S/c1-15(2,3)25-14(22)20-8-6-16(18,7-9-20)26(23,24)13-10(17)4-5-11(19)12(13)21/h4-5,21H,6-9,19H2,1-3H3
InChIKeySQAAYSPSRIRFNP-UHFFFAOYSA-N
MW408.88 g/mol
LogP3.10
Rot. Bonds2

About tert-butyl 4-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-4-fluoropiperidine-1-carboxylate

tert-butyl 4-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-4-fluoropiperidine-1-carboxylate (PubChem CID 118540436) has the molecular formula C16H22ClFN2O5S and a molecular weight of 408.88 g/mol. Its IUPAC name is tert-butyl 4-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-4-fluoropiperidine-1-carboxylate
PubChem CID118540436
Molecular FormulaC16H22ClFN2O5S
Molecular Weight408.88 g/mol
Exact Mass408.09
IUPAC Nametert-butyl 4-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(S(=O)(=O)c2c(Cl)ccc(N)c2O)CC1
InChIInChI=1S/C16H22ClFN2O5S/c1-15(2,3)25-14(22)20-8-6-16(18,7-9-20)26(23,24)13-10(17)4-5-11(19)12(13)21/h4-5,21H,6-9,19H2,1-3H3
InChIKeySQAAYSPSRIRFNP-UHFFFAOYSA-N
XLogP3.10
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-4-fluoropiperidine-1-carboxylate (CID 118540436) is tert-butyl 4-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(S(=O)(=O)c2c(Cl)ccc(N)c2O)CC1.
What is the InChIKey of tert-butyl 4-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-4-fluoropiperidine-1-carboxylate?
The InChIKey is SQAAYSPSRIRFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O5S/c1-15(2,3)25-14(22)20-8-6-16(18,7-9-20)26(23,24)13-10(17)4-5-11(19)12(13)21/h4-5,21H,6-9,19H2,1-3H3.
What are the key properties of tert-butyl 4-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-4-fluoropiperidine-1-carboxylate has a molecular weight of 408.88 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 118540436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).