3-[(3,4-dichlorophenyl)methyl]-6-methylsulfonyl-1,3-benzoxazol-2-one

C15H11Cl2NO4S — CID 10981550

IUPAC3-[(3,4-dichlorophenyl)methyl]-6-methylsulfonyl-1,3-benzoxazol-2-one
SMILESCS(=O)(=O)c1ccc2c(c1)oc(=O)n2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl2NO4S/c1-23(20,21)10-3-5-13-14(7-10)22-15(19)18(13)8-9-2-4-11(16)12(17)6-9/h2-7H,8H2,1H3
InChIKeyUMFCCNYEZMASER-UHFFFAOYSA-N
MW372.23 g/mol
LogP3.35
Rot. Bonds3

About 3-[(3,4-dichlorophenyl)methyl]-6-methylsulfonyl-1,3-benzoxazol-2-one

3-[(3,4-dichlorophenyl)methyl]-6-methylsulfonyl-1,3-benzoxazol-2-one (PubChem CID 10981550) has the molecular formula C15H11Cl2NO4S and a molecular weight of 372.23 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-6-methylsulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]-6-methylsulfonyl-1,3-benzoxazol-2-one
PubChem CID10981550
Molecular FormulaC15H11Cl2NO4S
Molecular Weight372.23 g/mol
Exact Mass370.98
IUPAC Name3-[(3,4-dichlorophenyl)methyl]-6-methylsulfonyl-1,3-benzoxazol-2-one
SMILESCS(=O)(=O)c1ccc2c(c1)oc(=O)n2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl2NO4S/c1-23(20,21)10-3-5-13-14(7-10)22-15(19)18(13)8-9-2-4-11(16)12(17)6-9/h2-7H,8H2,1H3
InChIKeyUMFCCNYEZMASER-UHFFFAOYSA-N
XLogP3.35
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-dichlorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
CID 79787232
3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259782
3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259718
3-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]-N,N-dimethylbenzenesulfonamide
CID 39969093
3-[(2,4-dichlorophenyl)methyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 19259716
3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 63839677
3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062852
3-[(2-chlorophenyl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 19259853
3-ethyl-N-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 92648195
N-[(3,4-dichlorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 48563474
4-[(3,4-dichlorophenyl)methyl]-2-methoxyfuro[3,2-b]pyrrole-5-carboxylic acid
CID 18405218
3-[(4-methylsulfonylphenyl)methyl]-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-benzoxazol-2-one
CID 76552702

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-6-methylsulfonyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-6-methylsulfonyl-1,3-benzoxazol-2-one (CID 10981550) is 3-[(3,4-dichlorophenyl)methyl]-6-methylsulfonyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-6-methylsulfonyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-6-methylsulfonyl-1,3-benzoxazol-2-one is CS(=O)(=O)c1ccc2c(c1)oc(=O)n2Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-6-methylsulfonyl-1,3-benzoxazol-2-one?
The InChIKey is UMFCCNYEZMASER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO4S/c1-23(20,21)10-3-5-13-14(7-10)22-15(19)18(13)8-9-2-4-11(16)12(17)6-9/h2-7H,8H2,1H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-6-methylsulfonyl-1,3-benzoxazol-2-one?
3-[(3,4-dichlorophenyl)methyl]-6-methylsulfonyl-1,3-benzoxazol-2-one has a molecular weight of 372.23 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl]-6-methylsulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 10981550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).