2-tert-butyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine

C17H21ClN2O4S — CID 169420041

IUPAC2-tert-butyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCc2oc(C(C)(C)C)nc2C1
InChIInChI=1S/C17H21ClN2O4S/c1-17(2,3)16-19-12-10-20(8-7-13(12)24-16)25(21,22)15-9-11(18)5-6-14(15)23-4/h5-6,9H,7-8,10H2,1-4H3
InChIKeyRDAJAOUIGGWBLT-UHFFFAOYSA-N
MW384.89 g/mol
LogP3.38
Rot. Bonds3

About 2-tert-butyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine

2-tert-butyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine (PubChem CID 169420041) has the molecular formula C17H21ClN2O4S and a molecular weight of 384.89 g/mol. Its IUPAC name is 2-tert-butyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine.

Molecular Properties

Compound Name2-tert-butyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
PubChem CID169420041
Molecular FormulaC17H21ClN2O4S
Molecular Weight384.89 g/mol
Exact Mass384.09
IUPAC Name2-tert-butyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCc2oc(C(C)(C)C)nc2C1
InChIInChI=1S/C17H21ClN2O4S/c1-17(2,3)16-19-12-10-20(8-7-13(12)24-16)25(21,22)15-9-11(18)5-6-14(15)23-4/h5-6,9H,7-8,10H2,1-4H3
InChIKeyRDAJAOUIGGWBLT-UHFFFAOYSA-N
XLogP3.38
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-5-(2,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
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CID 170507987
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1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
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3-(5-chloro-2-methoxyphenyl)sulfonyl-1,3-oxazolidine
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2-[[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
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5-(2-chloro-4-fluorophenyl)sulfonyl-2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169414199
5-(2,5-dichlorophenyl)sulfonyl-2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 170511692
2-[(3R)-1-(5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]triazole
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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
The IUPAC name of 2-tert-butyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine (CID 169420041) is 2-tert-butyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine.
What is the SMILES notation for 2-tert-butyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
The canonical SMILES for 2-tert-butyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine is COc1ccc(Cl)cc1S(=O)(=O)N1CCc2oc(C(C)(C)C)nc2C1.
What is the InChIKey of 2-tert-butyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
The InChIKey is RDAJAOUIGGWBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4S/c1-17(2,3)16-19-12-10-20(8-7-13(12)24-16)25(21,22)15-9-11(18)5-6-14(15)23-4/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of 2-tert-butyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
2-tert-butyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine has a molecular weight of 384.89 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine is sourced from PubChem (CID 169420041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).