N-[(2-bromophenyl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide

C13H18BrNO3S — CID 79683187

IUPACN-[(2-bromophenyl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide
SMILESCN(Cc1ccccc1Br)C(=O)CSCC(O)CO
InChIInChI=1S/C13H18BrNO3S/c1-15(6-10-4-2-3-5-12(10)14)13(18)9-19-8-11(17)7-16/h2-5,11,16-17H,6-9H2,1H3
InChIKeySWUPVOSYPSDWDB-UHFFFAOYSA-N
MW348.26 g/mol
LogP1.49
Rot. Bonds7

About N-[(2-bromophenyl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide

N-[(2-bromophenyl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide (PubChem CID 79683187) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide
PubChem CID79683187
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC NameN-[(2-bromophenyl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide
SMILESCN(Cc1ccccc1Br)C(=O)CSCC(O)CO
InChIInChI=1S/C13H18BrNO3S/c1-15(6-10-4-2-3-5-12(10)14)13(18)9-19-8-11(17)7-16/h2-5,11,16-17H,6-9H2,1H3
InChIKeySWUPVOSYPSDWDB-UHFFFAOYSA-N
XLogP1.49
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminobutylsulfanyl)-N-[(2-bromophenyl)methyl]-N-methylacetamide
CID 66231248
N-[(2-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 16769580
N-[(2-bromophenyl)methyl]-N,3-dimethylbutanamide
CID 60630959
3-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66136027
N-[(2-bromophenyl)methyl]-4-hydroxy-N-methylbutanamide
CID 79204909
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713
2-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 31215204
2-amino-N-[(2-bromophenyl)methyl]-N,3,3-trimethylbutanamide
CID 76895271
1-[(2-bromophenyl)methyl]-1-methylurea
CID 60703114
N-[(2-bromophenyl)methyl]-2-[3-hydroxybutyl(methyl)amino]-N-methylacetamide
CID 111488423
N-[(2-bromophenyl)methyl]-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-methylacetamide
CID 107485107
N-[(2-bromophenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 60641092

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide (CID 79683187) is N-[(2-bromophenyl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide is CN(Cc1ccccc1Br)C(=O)CSCC(O)CO.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide?
The InChIKey is SWUPVOSYPSDWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-15(6-10-4-2-3-5-12(10)14)13(18)9-19-8-11(17)7-16/h2-5,11,16-17H,6-9H2,1H3.
What are the key properties of N-[(2-bromophenyl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide?
N-[(2-bromophenyl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide has a molecular weight of 348.26 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide is sourced from PubChem (CID 79683187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).