2-tert-butyl-6-chloro-7-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole;ethane

C17H25ClN2O3S — CID 144967187

IUPAC2-tert-butyl-6-chloro-7-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole;ethane
SMILESCC.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2o1
InChIInChI=1S/C15H19ClN2O3S.C2H6/c1-15(2,3)14-17-11-7-6-10(16)13(12(11)21-14)22(19,20)18-8-4-5-9-18;1-2/h6-7H,4-5,8-9H2,1-3H3;1-2H3
InChIKeyNSFGJRJXQVBPIR-UHFFFAOYSA-N
MW372.92 g/mol
LogP4.59
Rot. Bonds2

About 2-tert-butyl-6-chloro-7-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole;ethane

2-tert-butyl-6-chloro-7-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole;ethane (PubChem CID 144967187) has the molecular formula C17H25ClN2O3S and a molecular weight of 372.92 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-7-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole;ethane.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-7-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole;ethane
PubChem CID144967187
Molecular FormulaC17H25ClN2O3S
Molecular Weight372.92 g/mol
Exact Mass372.13
IUPAC Name2-tert-butyl-6-chloro-7-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole;ethane
SMILESCC.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2o1
InChIInChI=1S/C15H19ClN2O3S.C2H6/c1-15(2,3)14-17-11-7-6-10(16)13(12(11)21-14)22(19,20)18-8-4-5-9-18;1-2/h6-7H,4-5,8-9H2,1-3H3;1-2H3
InChIKeyNSFGJRJXQVBPIR-UHFFFAOYSA-N
XLogP4.59
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-tert-butyl-6-chloro-1,3-benzoxazole
CID 118540358
2-tert-butyl-6-chloro-7-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole
CID 118540377
trans-(1R,2R)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol
CID 118540774
2-tert-butyl-6-chloro-7-(1-ethylpiperidin-4-yl)sulfonyl-1,3-benzoxazole
CID 130191282
2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfonyl)-1,3-benzoxazole
CID 118540673
2-tert-butyl-6-chloro-7-(2-oxaspiro[3.3]heptan-6-ylsulfonyl)-1,3-benzoxazole;ethane
CID 144967118
2-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 161344212
2-tert-butyl-7-chloro-1,3-benzoxazole
CID 119084711
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-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1-fluorocyclohexyl)sulfonyl-1,3-benzoxazole
CID 161188506
2-tert-butyl-6-chloro-4-deuterio-7-piperidin-4-ylsulfonyl-1,3-benzoxazole
CID 140929960
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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-7-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole;ethane?
The IUPAC name of 2-tert-butyl-6-chloro-7-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole;ethane (CID 144967187) is 2-tert-butyl-6-chloro-7-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole;ethane.
What is the SMILES notation for 2-tert-butyl-6-chloro-7-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole;ethane?
The canonical SMILES for 2-tert-butyl-6-chloro-7-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole;ethane is CC.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2o1.
What is the InChIKey of 2-tert-butyl-6-chloro-7-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole;ethane?
The InChIKey is NSFGJRJXQVBPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3S.C2H6/c1-15(2,3)14-17-11-7-6-10(16)13(12(11)21-14)22(19,20)18-8-4-5-9-18;1-2/h6-7H,4-5,8-9H2,1-3H3;1-2H3.
What are the key properties of 2-tert-butyl-6-chloro-7-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole;ethane?
2-tert-butyl-6-chloro-7-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole;ethane has a molecular weight of 372.92 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-7-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole;ethane is sourced from PubChem (CID 144967187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).