N-(4-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-hydroxypiperidine-4-carboxamide

C23H29FN2O5S — CID 50914698

IUPACN-(4-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-hydroxypiperidine-4-carboxamide
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCC(O)(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C23H29FN2O5S/c1-22(2,3)16-5-8-18(9-6-16)25-21(27)23(28)11-13-26(14-12-23)32(29,30)20-15-17(24)7-10-19(20)31-4/h5-10,15,28H,11-14H2,1-4H3,(H,25,27)
InChIKeyLLSDJCXTSRGEHG-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.29
Rot. Bonds5

About N-(4-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-hydroxypiperidine-4-carboxamide

N-(4-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-hydroxypiperidine-4-carboxamide (PubChem CID 50914698) has the molecular formula C23H29FN2O5S and a molecular weight of 464.56 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-hydroxypiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-hydroxypiperidine-4-carboxamide
PubChem CID50914698
Molecular FormulaC23H29FN2O5S
Molecular Weight464.56 g/mol
Exact Mass464.18
IUPAC NameN-(4-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-hydroxypiperidine-4-carboxamide
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCC(O)(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C23H29FN2O5S/c1-22(2,3)16-5-8-18(9-6-16)25-21(27)23(28)11-13-26(14-12-23)32(29,30)20-15-17(24)7-10-19(20)31-4/h5-10,15,28H,11-14H2,1-4H3,(H,25,27)
InChIKeyLLSDJCXTSRGEHG-UHFFFAOYSA-N
XLogP3.29
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-hydroxypiperidine-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-hydroxypiperidine-4-carboxamide (CID 50914698) is N-(4-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-hydroxypiperidine-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-hydroxypiperidine-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-hydroxypiperidine-4-carboxamide is COc1ccc(F)cc1S(=O)(=O)N1CCC(O)(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of N-(4-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-hydroxypiperidine-4-carboxamide?
The InChIKey is LLSDJCXTSRGEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5S/c1-22(2,3)16-5-8-18(9-6-16)25-21(27)23(28)11-13-26(14-12-23)32(29,30)20-15-17(24)7-10-19(20)31-4/h5-10,15,28H,11-14H2,1-4H3,(H,25,27).
What are the key properties of N-(4-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-hydroxypiperidine-4-carboxamide?
N-(4-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-hydroxypiperidine-4-carboxamide has a molecular weight of 464.56 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 50914698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).