2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-cyclopropylacetamide

C13H17BrN2O3S — CID 1253057

IUPAC2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-cyclopropylacetamide
SMILESCc1cc(N(CC(=O)NC2CC2)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C13H17BrN2O3S/c1-9-7-11(5-6-12(9)14)16(20(2,18)19)8-13(17)15-10-3-4-10/h5-7,10H,3-4,8H2,1-2H3,(H,15,17)
InChIKeyPSZZDFLNQIYSMW-UHFFFAOYSA-N
MW361.26 g/mol
LogP1.80
Rot. Bonds5

About 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-cyclopropylacetamide

2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-cyclopropylacetamide (PubChem CID 1253057) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-cyclopropylacetamide
PubChem CID1253057
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-cyclopropylacetamide
SMILESCc1cc(N(CC(=O)NC2CC2)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C13H17BrN2O3S/c1-9-7-11(5-6-12(9)14)16(20(2,18)19)8-13(17)15-10-3-4-10/h5-7,10H,3-4,8H2,1-2H3,(H,15,17)
InChIKeyPSZZDFLNQIYSMW-UHFFFAOYSA-N
XLogP1.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-cyclopropylacetamide?
The IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-cyclopropylacetamide (CID 1253057) is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-cyclopropylacetamide.
What is the SMILES notation for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-cyclopropylacetamide?
The canonical SMILES for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-cyclopropylacetamide is Cc1cc(N(CC(=O)NC2CC2)S(C)(=O)=O)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-cyclopropylacetamide?
The InChIKey is PSZZDFLNQIYSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-9-7-11(5-6-12(9)14)16(20(2,18)19)8-13(17)15-10-3-4-10/h5-7,10H,3-4,8H2,1-2H3,(H,15,17).
What are the key properties of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-cyclopropylacetamide?
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-cyclopropylacetamide has a molecular weight of 361.26 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-cyclopropylacetamide is sourced from PubChem (CID 1253057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).