4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylic acid

C17H20ClFN2O5S — CID 150879597

IUPAC4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylic acid
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3(F)CCN(C(=O)O)CC3)c2o1
InChIInChI=1S/C17H20ClFN2O5S/c1-16(2,3)14-20-11-5-4-10(18)13(12(11)26-14)27(24,25)17(19)6-8-21(9-7-17)15(22)23/h4-5H,6-9H2,1-3H3,(H,22,23)
InChIKeyKVSSVVLTCBGRES-UHFFFAOYSA-N
MW418.87 g/mol
LogP3.99
Rot. Bonds2

About 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylic acid

4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylic acid (PubChem CID 150879597) has the molecular formula C17H20ClFN2O5S and a molecular weight of 418.87 g/mol. Its IUPAC name is 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylic acid
PubChem CID150879597
Molecular FormulaC17H20ClFN2O5S
Molecular Weight418.87 g/mol
Exact Mass418.08
IUPAC Name4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylic acid
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3(F)CCN(C(=O)O)CC3)c2o1
InChIInChI=1S/C17H20ClFN2O5S/c1-16(2,3)14-20-11-5-4-10(18)13(12(11)26-14)27(24,25)17(19)6-8-21(9-7-17)15(22)23/h4-5H,6-9H2,1-3H3,(H,22,23)
InChIKeyKVSSVVLTCBGRES-UHFFFAOYSA-N
XLogP3.99
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylic acid?
The IUPAC name of 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylic acid (CID 150879597) is 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylic acid is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3(F)CCN(C(=O)O)CC3)c2o1.
What is the InChIKey of 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylic acid?
The InChIKey is KVSSVVLTCBGRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O5S/c1-16(2,3)14-20-11-5-4-10(18)13(12(11)26-14)27(24,25)17(19)6-8-21(9-7-17)15(22)23/h4-5H,6-9H2,1-3H3,(H,22,23).
What are the key properties of 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylic acid?
4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylic acid has a molecular weight of 418.87 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 150879597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).