5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole

C14H10ClNO3S — CID 67331973

IUPAC5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole
SMILESCS(=O)(=O)c1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C14H10ClNO3S/c1-20(17,18)11-5-2-9(3-6-11)14-16-12-8-10(15)4-7-13(12)19-14/h2-8H,1H3
InChIKeyRBGWDEYMKBUWRB-UHFFFAOYSA-N
MW307.76 g/mol
LogP3.55
Rot. Bonds2

About 5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole

5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole (PubChem CID 67331973) has the molecular formula C14H10ClNO3S and a molecular weight of 307.76 g/mol. Its IUPAC name is 5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole
PubChem CID67331973
Molecular FormulaC14H10ClNO3S
Molecular Weight307.76 g/mol
Exact Mass307.01
IUPAC Name5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole
SMILESCS(=O)(=O)c1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C14H10ClNO3S/c1-20(17,18)11-5-2-9(3-6-11)14-16-12-8-10(15)4-7-13(12)19-14/h2-8H,1H3
InChIKeyRBGWDEYMKBUWRB-UHFFFAOYSA-N
XLogP3.55
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)phenyl]methanamine
CID 81422815
2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethanamine
CID 43665734
2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole
CID 14074210
2-[2-(4-methylsulfonylphenyl)phenyl]-1,3-benzoxazole
CID 86302472
N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]benzenesulfonamide
CID 1364400
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]-N-hydroxyacetamide
CID 24772600
5-chloro-2-(3,5-dimethoxyphenyl)-1,3-benzoxazole
CID 839464
2-(4-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 17297014
4-[(E)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline
CID 25211870
4-chloro-3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)aniline
CID 81421707
4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline
CID 67334689
2-(3,4-dimethylphenyl)-5-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 17297013

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole (CID 67331973) is 5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole is CS(=O)(=O)c1ccc(-c2nc3cc(Cl)ccc3o2)cc1.
What is the InChIKey of 5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole?
The InChIKey is RBGWDEYMKBUWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3S/c1-20(17,18)11-5-2-9(3-6-11)14-16-12-8-10(15)4-7-13(12)19-14/h2-8H,1H3.
What are the key properties of 5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole?
5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole has a molecular weight of 307.76 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 67331973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).