2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-oxoacetamide

C12H13NO4S — CID 155085097

IUPAC2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-oxoacetamide
SMILESO=NC(=O)Cc1ccc(S(=O)(=O)CC2CC2)cc1
InChIInChI=1S/C12H13NO4S/c14-12(13-15)7-9-3-5-11(6-4-9)18(16,17)8-10-1-2-10/h3-6,10H,1-2,7-8H2
InChIKeyZRIJFWPORIJBNX-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.71
Rot. Bonds5

About 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-oxoacetamide

2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-oxoacetamide (PubChem CID 155085097) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-oxoacetamide.

Molecular Properties

Compound Name2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-oxoacetamide
PubChem CID155085097
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-oxoacetamide
SMILESO=NC(=O)Cc1ccc(S(=O)(=O)CC2CC2)cc1
InChIInChI=1S/C12H13NO4S/c14-12(13-15)7-9-3-5-11(6-4-9)18(16,17)8-10-1-2-10/h3-6,10H,1-2,7-8H2
InChIKeyZRIJFWPORIJBNX-UHFFFAOYSA-N
XLogP1.71
TPSA80.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-oxoacetamide?
The IUPAC name of 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-oxoacetamide (CID 155085097) is 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-oxoacetamide.
What is the SMILES notation for 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-oxoacetamide?
The canonical SMILES for 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-oxoacetamide is O=NC(=O)Cc1ccc(S(=O)(=O)CC2CC2)cc1.
What is the InChIKey of 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-oxoacetamide?
The InChIKey is ZRIJFWPORIJBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c14-12(13-15)7-9-3-5-11(6-4-9)18(16,17)8-10-1-2-10/h3-6,10H,1-2,7-8H2.
What are the key properties of 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-oxoacetamide?
2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-oxoacetamide has a molecular weight of 267.31 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-oxoacetamide is sourced from PubChem (CID 155085097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).