(3-carbamoylphenyl)methyl 4-(difluoromethylsulfonyl)benzoate

C16H13F2NO5S — CID 55641559

IUPAC(3-carbamoylphenyl)methyl 4-(difluoromethylsulfonyl)benzoate
SMILESNC(=O)c1cccc(COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1
InChIInChI=1S/C16H13F2NO5S/c17-16(18)25(22,23)13-6-4-11(5-7-13)15(21)24-9-10-2-1-3-12(8-10)14(19)20/h1-8,16H,9H2,(H2,19,20)
InChIKeyOUMQJZYHTHFDHH-UHFFFAOYSA-N
MW369.35 g/mol
LogP2.14
Rot. Bonds6

About (3-carbamoylphenyl)methyl 4-(difluoromethylsulfonyl)benzoate

(3-carbamoylphenyl)methyl 4-(difluoromethylsulfonyl)benzoate (PubChem CID 55641559) has the molecular formula C16H13F2NO5S and a molecular weight of 369.35 g/mol. Its IUPAC name is (3-carbamoylphenyl)methyl 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name(3-carbamoylphenyl)methyl 4-(difluoromethylsulfonyl)benzoate
PubChem CID55641559
Molecular FormulaC16H13F2NO5S
Molecular Weight369.35 g/mol
Exact Mass369.05
IUPAC Name(3-carbamoylphenyl)methyl 4-(difluoromethylsulfonyl)benzoate
SMILESNC(=O)c1cccc(COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1
InChIInChI=1S/C16H13F2NO5S/c17-16(18)25(22,23)13-6-4-11(5-7-13)15(21)24-9-10-2-1-3-12(8-10)14(19)20/h1-8,16H,9H2,(H2,19,20)
InChIKeyOUMQJZYHTHFDHH-UHFFFAOYSA-N
XLogP2.14
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl)methyl 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of (3-carbamoylphenyl)methyl 4-(difluoromethylsulfonyl)benzoate (CID 55641559) is (3-carbamoylphenyl)methyl 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for (3-carbamoylphenyl)methyl 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for (3-carbamoylphenyl)methyl 4-(difluoromethylsulfonyl)benzoate is NC(=O)c1cccc(COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1.
What is the InChIKey of (3-carbamoylphenyl)methyl 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is OUMQJZYHTHFDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO5S/c17-16(18)25(22,23)13-6-4-11(5-7-13)15(21)24-9-10-2-1-3-12(8-10)14(19)20/h1-8,16H,9H2,(H2,19,20).
What are the key properties of (3-carbamoylphenyl)methyl 4-(difluoromethylsulfonyl)benzoate?
(3-carbamoylphenyl)methyl 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 369.35 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl)methyl 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 55641559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).