N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylsulfonylbenzamide

C19H20BrNO3S — CID 55980447

IUPACN-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccccc1C(=O)NCC1(c2cccc(Br)c2)CCC1
InChIInChI=1S/C19H20BrNO3S/c1-25(23,24)17-9-3-2-8-16(17)18(22)21-13-19(10-5-11-19)14-6-4-7-15(20)12-14/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,21,22)
InChIKeyKJQDRMQCCDWXCL-UHFFFAOYSA-N
MW422.34 g/mol
LogP3.70
Rot. Bonds5

About N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylsulfonylbenzamide

N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylsulfonylbenzamide (PubChem CID 55980447) has the molecular formula C19H20BrNO3S and a molecular weight of 422.34 g/mol. Its IUPAC name is N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylsulfonylbenzamide
PubChem CID55980447
Molecular FormulaC19H20BrNO3S
Molecular Weight422.34 g/mol
Exact Mass421.03
IUPAC NameN-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccccc1C(=O)NCC1(c2cccc(Br)c2)CCC1
InChIInChI=1S/C19H20BrNO3S/c1-25(23,24)17-9-3-2-8-16(17)18(22)21-13-19(10-5-11-19)14-6-4-7-15(20)12-14/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,21,22)
InChIKeyKJQDRMQCCDWXCL-UHFFFAOYSA-N
XLogP3.70
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylsulfonylbenzamide?
The IUPAC name of N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylsulfonylbenzamide (CID 55980447) is N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylsulfonylbenzamide.
What is the SMILES notation for N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylsulfonylbenzamide?
The canonical SMILES for N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylsulfonylbenzamide is CS(=O)(=O)c1ccccc1C(=O)NCC1(c2cccc(Br)c2)CCC1.
What is the InChIKey of N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylsulfonylbenzamide?
The InChIKey is KJQDRMQCCDWXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO3S/c1-25(23,24)17-9-3-2-8-16(17)18(22)21-13-19(10-5-11-19)14-6-4-7-15(20)12-14/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,21,22).
What are the key properties of N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylsulfonylbenzamide?
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylsulfonylbenzamide has a molecular weight of 422.34 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylsulfonylbenzamide is sourced from PubChem (CID 55980447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).