trans-(1R,2R)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol

C16H20ClNO4S — CID 118540774

IUPACtrans-(1R,2R)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)[C@@H]3CCC[C@H]3O)c2o1
InChIInChI=1S/C16H20ClNO4S/c1-16(2,3)15-18-10-8-7-9(17)14(13(10)22-15)23(20,21)12-6-4-5-11(12)19/h7-8,11-12,19H,4-6H2,1-3H3/t11-,12-/m1/s1
InChIKeyGJWZULQJEHWLRG-VXGBXAGGSA-N
MW357.86 g/mol
LogP3.47
Rot. Bonds2

About trans-(1R,2R)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol

trans-(1R,2R)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol (PubChem CID 118540774) has the molecular formula C16H20ClNO4S and a molecular weight of 357.86 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol
PubChem CID118540774
Molecular FormulaC16H20ClNO4S
Molecular Weight357.86 g/mol
Exact Mass357.08
IUPAC Nametrans-(1R,2R)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)[C@@H]3CCC[C@H]3O)c2o1
InChIInChI=1S/C16H20ClNO4S/c1-16(2,3)15-18-10-8-7-9(17)14(13(10)22-15)23(20,21)12-6-4-5-11(12)19/h7-8,11-12,19H,4-6H2,1-3H3/t11-,12-/m1/s1
InChIKeyGJWZULQJEHWLRG-VXGBXAGGSA-N
XLogP3.47
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol (CID 118540774) is trans-(1R,2R)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)[C@@H]3CCC[C@H]3O)c2o1.
What is the InChIKey of trans-(1R,2R)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol?
The InChIKey is GJWZULQJEHWLRG-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H20ClNO4S/c1-16(2,3)15-18-10-8-7-9(17)14(13(10)22-15)23(20,21)12-6-4-5-11(12)19/h7-8,11-12,19H,4-6H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol?
trans-(1R,2R)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol has a molecular weight of 357.86 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol is sourced from PubChem (CID 118540774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).