2-tert-butyl-6-chloro-4-deuterio-7-piperidin-4-ylsulfonyl-1,3-benzoxazole

C16H21ClN2O3S — CID 140929960

IUPAC2-tert-butyl-6-chloro-4-deuterio-7-piperidin-4-ylsulfonyl-1,3-benzoxazole
SMILES[2H]c1cc(Cl)c(S(=O)(=O)C2CCNCC2)c2oc(C(C)(C)C)nc12
InChIInChI=1S/C16H21ClN2O3S/c1-16(2,3)15-19-12-5-4-11(17)14(13(12)22-15)23(20,21)10-6-8-18-9-7-10/h4-5,10,18H,6-9H2,1-3H3/i5D
InChIKeyLITQDPPIJMFYCV-UICOGKGYSA-N
MW357.88 g/mol
LogP3.30
Rot. Bonds2

About 2-tert-butyl-6-chloro-4-deuterio-7-piperidin-4-ylsulfonyl-1,3-benzoxazole

2-tert-butyl-6-chloro-4-deuterio-7-piperidin-4-ylsulfonyl-1,3-benzoxazole (PubChem CID 140929960) has the molecular formula C16H21ClN2O3S and a molecular weight of 357.88 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-4-deuterio-7-piperidin-4-ylsulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-4-deuterio-7-piperidin-4-ylsulfonyl-1,3-benzoxazole
PubChem CID140929960
Molecular FormulaC16H21ClN2O3S
Molecular Weight357.88 g/mol
Exact Mass357.10
IUPAC Name2-tert-butyl-6-chloro-4-deuterio-7-piperidin-4-ylsulfonyl-1,3-benzoxazole
SMILES[2H]c1cc(Cl)c(S(=O)(=O)C2CCNCC2)c2oc(C(C)(C)C)nc12
InChIInChI=1S/C16H21ClN2O3S/c1-16(2,3)15-19-12-5-4-11(17)14(13(12)22-15)23(20,21)10-6-8-18-9-7-10/h4-5,10,18H,6-9H2,1-3H3/i5D
InChIKeyLITQDPPIJMFYCV-UICOGKGYSA-N
XLogP3.30
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-6-chloro-7-(1-ethylpiperidin-4-yl)sulfonyl-1,3-benzoxazole
CID 130191282
2-tert-butyl-6-chloro-7-(2-oxaspiro[3.3]heptan-6-ylsulfonyl)-1,3-benzoxazole;ethane
CID 144967118
trans-(1R,2R)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol
CID 118540774
2-[(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentyl]isoindole-1,3-dione
CID 118540420
6-amino-3-chloro-2-(4-fluorooxan-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(4-fluorooxan-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxan-4-ylsulfonyl)-1,3-benzoxazole
CID 161070166
tert-butyl 3-[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl]propanoate
CID 162024484
2-tert-butyl-6-chloro-7-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole
CID 118540377
2-tert-butyl-6-chloro-7-(3-methyloxetan-3-yl)sulfonyl-1,3-benzoxazole
CID 118540380
2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfonyl)-1,3-benzoxazole
CID 118540673
6-amino-3-chloro-2-piperidin-4-ylsulfonylphenol
CID 134594439
2-tert-butyl-5-piperidin-4-yl-1,3-benzoxazole
CID 117399869
4-(4-tert-butylphenyl)sulfonylpiperidine;hydrochloride
CID 18538635

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-4-deuterio-7-piperidin-4-ylsulfonyl-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-6-chloro-4-deuterio-7-piperidin-4-ylsulfonyl-1,3-benzoxazole (CID 140929960) is 2-tert-butyl-6-chloro-4-deuterio-7-piperidin-4-ylsulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-6-chloro-4-deuterio-7-piperidin-4-ylsulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-6-chloro-4-deuterio-7-piperidin-4-ylsulfonyl-1,3-benzoxazole is [2H]c1cc(Cl)c(S(=O)(=O)C2CCNCC2)c2oc(C(C)(C)C)nc12.
What is the InChIKey of 2-tert-butyl-6-chloro-4-deuterio-7-piperidin-4-ylsulfonyl-1,3-benzoxazole?
The InChIKey is LITQDPPIJMFYCV-UICOGKGYSA-N. The full InChI is InChI=1S/C16H21ClN2O3S/c1-16(2,3)15-19-12-5-4-11(17)14(13(12)22-15)23(20,21)10-6-8-18-9-7-10/h4-5,10,18H,6-9H2,1-3H3/i5D.
What are the key properties of 2-tert-butyl-6-chloro-4-deuterio-7-piperidin-4-ylsulfonyl-1,3-benzoxazole?
2-tert-butyl-6-chloro-4-deuterio-7-piperidin-4-ylsulfonyl-1,3-benzoxazole has a molecular weight of 357.88 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-4-deuterio-7-piperidin-4-ylsulfonyl-1,3-benzoxazole is sourced from PubChem (CID 140929960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).