2-tert-butyl-6-chloro-7-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole

C14H17ClFNO3S — CID 118540377

IUPAC2-tert-butyl-6-chloro-7-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C(C)(C)F)c2o1
InChIInChI=1S/C14H17ClFNO3S/c1-13(2,3)12-17-9-7-6-8(15)11(10(9)20-12)21(18,19)14(4,5)16/h6-7H,1-5H3
InChIKeyICHAOBXRPCGBLS-UHFFFAOYSA-N
MW333.81 g/mol
LogP4.26
Rot. Bonds2

About 2-tert-butyl-6-chloro-7-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole

2-tert-butyl-6-chloro-7-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole (PubChem CID 118540377) has the molecular formula C14H17ClFNO3S and a molecular weight of 333.81 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-7-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-7-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole
PubChem CID118540377
Molecular FormulaC14H17ClFNO3S
Molecular Weight333.81 g/mol
Exact Mass333.06
IUPAC Name2-tert-butyl-6-chloro-7-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C(C)(C)F)c2o1
InChIInChI=1S/C14H17ClFNO3S/c1-13(2,3)12-17-9-7-6-8(15)11(10(9)20-12)21(18,19)14(4,5)16/h6-7H,1-5H3
InChIKeyICHAOBXRPCGBLS-UHFFFAOYSA-N
XLogP4.26
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-Chloro-benzenesulfonyl)-ethyl]-benzooxazole
CID 589412
Ethyl 2-propyl-1,3-benzoxazol-5-yl sulfone
CID 16413041
2-(2-Chlorophenyl)-5-ethylsulfonyl-1,3-benzoxazole
CID 24970903
2-(3-Chloro-2-fluorophenyl)-5-ethylsulfonyl-1,3-benzoxazole
CID 53238594
5-(Ethanesulfonyl)-2-methyl-1,3-benzoxazole
CID 4797624
2-tert-Butyl-6-chloro-N-methoxy-N-methyl-1,3-benzoxazole-7-sulfonamide
CID 71721510
6-Chloro-5-fluoro-2-propan-2-yl-1,3-benzoxazole
CID 82230662
1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone
CID 88544957
1-[9-[(2-Tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone
CID 88545007
1-[(4aR,7aR)-6-[(6-chloro-2-prop-1-en-2-yl-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone
CID 89286374
2-(6-Chloro-3-ethylsulfonylpyridin-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 117802982
2-Tert-butyl-6-chloro-7-(3,3-difluoropyrrolidin-1-yl)sulfonyl-1,3-benzoxazole
CID 118540346

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-7-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-6-chloro-7-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole (CID 118540377) is 2-tert-butyl-6-chloro-7-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-6-chloro-7-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-6-chloro-7-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C(C)(C)F)c2o1.
What is the InChIKey of 2-tert-butyl-6-chloro-7-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole?
The InChIKey is ICHAOBXRPCGBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO3S/c1-13(2,3)12-17-9-7-6-8(15)11(10(9)20-12)21(18,19)14(4,5)16/h6-7H,1-5H3.
What are the key properties of 2-tert-butyl-6-chloro-7-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole?
2-tert-butyl-6-chloro-7-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole has a molecular weight of 333.81 g/mol, XLogP of 4.26, 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-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole is sourced from PubChem (CID 118540377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).