3-bromo-5-methyl-N-[(3S)-3-[(S)-methylsulfinyl]butyl]benzamide

C13H18BrNO2S — CID 99626128

IUPAC3-bromo-5-methyl-N-[(3S)-3-[(S)-methylsulfinyl]butyl]benzamide
SMILESCc1cc(Br)cc(C(=O)NCC[C@H](C)[S@](C)=O)c1
InChIInChI=1S/C13H18BrNO2S/c1-9-6-11(8-12(14)7-9)13(16)15-5-4-10(2)18(3)17/h6-8,10H,4-5H2,1-3H3,(H,15,16)/t10-,18-/m0/s1
InChIKeyMUSJFBFMJZTMAN-YPMLDQLKSA-N
MW332.26 g/mol
LogP2.64
Rot. Bonds5

About 3-bromo-5-methyl-N-[(3S)-3-[(S)-methylsulfinyl]butyl]benzamide

3-bromo-5-methyl-N-[(3S)-3-[(S)-methylsulfinyl]butyl]benzamide (PubChem CID 99626128) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 3-bromo-5-methyl-N-[(3S)-3-[(S)-methylsulfinyl]butyl]benzamide.

Molecular Properties

Compound Name3-bromo-5-methyl-N-[(3S)-3-[(S)-methylsulfinyl]butyl]benzamide
PubChem CID99626128
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name3-bromo-5-methyl-N-[(3S)-3-[(S)-methylsulfinyl]butyl]benzamide
SMILESCc1cc(Br)cc(C(=O)NCC[C@H](C)[S@](C)=O)c1
InChIInChI=1S/C13H18BrNO2S/c1-9-6-11(8-12(14)7-9)13(16)15-5-4-10(2)18(3)17/h6-8,10H,4-5H2,1-3H3,(H,15,16)/t10-,18-/m0/s1
InChIKeyMUSJFBFMJZTMAN-YPMLDQLKSA-N
XLogP2.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-methyl-N-[(3S)-3-[(R)-methylsulfinyl]butyl]benzamide
CID 99626131
3-bromo-N-(3-hydroxybutyl)-5-methylbenzamide
CID 104852776
4-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybutanoic acid
CID 107832772
3-bromo-N-butyl-5-methylbenzamide
CID 104851755
3-bromo-N-(4-bromobutyl)-5-methylbenzamide
CID 106845608
3-bromo-5-methyl-N-octylbenzamide
CID 104852918
3-bromo-5-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906385
N-(3-amino-3-oxopropyl)-3-bromo-5-methylbenzamide
CID 104851935
3-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoic acid
CID 104850752
3-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-5-methylbenzamide
CID 104852958
3-bromo-5-methyl-N-(2,3,3-trimethylbutyl)benzamide
CID 104852960
3-bromo-5-methyl-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 99606290

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-N-[(3S)-3-[(S)-methylsulfinyl]butyl]benzamide?
The IUPAC name of 3-bromo-5-methyl-N-[(3S)-3-[(S)-methylsulfinyl]butyl]benzamide (CID 99626128) is 3-bromo-5-methyl-N-[(3S)-3-[(S)-methylsulfinyl]butyl]benzamide.
What is the SMILES notation for 3-bromo-5-methyl-N-[(3S)-3-[(S)-methylsulfinyl]butyl]benzamide?
The canonical SMILES for 3-bromo-5-methyl-N-[(3S)-3-[(S)-methylsulfinyl]butyl]benzamide is Cc1cc(Br)cc(C(=O)NCC[C@H](C)[S@](C)=O)c1.
What is the InChIKey of 3-bromo-5-methyl-N-[(3S)-3-[(S)-methylsulfinyl]butyl]benzamide?
The InChIKey is MUSJFBFMJZTMAN-YPMLDQLKSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-9-6-11(8-12(14)7-9)13(16)15-5-4-10(2)18(3)17/h6-8,10H,4-5H2,1-3H3,(H,15,16)/t10-,18-/m0/s1.
What are the key properties of 3-bromo-5-methyl-N-[(3S)-3-[(S)-methylsulfinyl]butyl]benzamide?
3-bromo-5-methyl-N-[(3S)-3-[(S)-methylsulfinyl]butyl]benzamide has a molecular weight of 332.26 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-N-[(3S)-3-[(S)-methylsulfinyl]butyl]benzamide is sourced from PubChem (CID 99626128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).