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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Related Compounds

1-[4-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554787
1-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554832
1-[4-chloro-3-(1-fluoro-2-methylpropan-2-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 129315964
1-[4-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554789
1-[4-chloro-2-hydroxy-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554833
Ethyl 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate
CID 50996778
1-(4-Chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 137649241
tert-butyl (3S)-3-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate
CID 50997128
1-Piperidinecarboxylic acid, 3-[[6-chloro-3-[[[(3-fluoro-2-methylphenyl)amino]carbonyl]amino]-2-hydroxyphenyl]sulfonyl]-, 1,1-dimethylethyl ester, (3S)-
CID 50997130
4-[6-Chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylic acid
CID 67984428
tert-butyl (3S)-3-(6-chloro-3-{[(3-fluoro-2-methylphenyl)carbamoyl]amino}-2-hydroxybenzenesulfonyl)piperidine-1-carboxylate
CID 75598585
1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea
CID 118540373

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).