N-(3-aminopropyl)-2-(2-bromophenyl)sulfinyl-N-methylacetamide

C12H17BrN2O2S — CID 81329256

IUPACN-(3-aminopropyl)-2-(2-bromophenyl)sulfinyl-N-methylacetamide
SMILESCN(CCCN)C(=O)CS(=O)c1ccccc1Br
InChIInChI=1S/C12H17BrN2O2S/c1-15(8-4-7-14)12(16)9-18(17)11-6-3-2-5-10(11)13/h2-3,5-6H,4,7-9,14H2,1H3
InChIKeyLWRCNBUFDBJDBR-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.36
Rot. Bonds6

About N-(3-aminopropyl)-2-(2-bromophenyl)sulfinyl-N-methylacetamide

N-(3-aminopropyl)-2-(2-bromophenyl)sulfinyl-N-methylacetamide (PubChem CID 81329256) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-(2-bromophenyl)sulfinyl-N-methylacetamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-(2-bromophenyl)sulfinyl-N-methylacetamide
PubChem CID81329256
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC NameN-(3-aminopropyl)-2-(2-bromophenyl)sulfinyl-N-methylacetamide
SMILESCN(CCCN)C(=O)CS(=O)c1ccccc1Br
InChIInChI=1S/C12H17BrN2O2S/c1-15(8-4-7-14)12(16)9-18(17)11-6-3-2-5-10(11)13/h2-3,5-6H,4,7-9,14H2,1H3
InChIKeyLWRCNBUFDBJDBR-UHFFFAOYSA-N
XLogP1.36
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-aminopropyl)-2-(2,4-difluorophenyl)sulfinyl-N-methylacetamide
CID 81329251
N-(3-aminopropyl)-2-(2,5-difluorophenyl)sulfinyl-N-methylacetamide
CID 81328265
N-(3-aminopropyl)-3-(4-bromophenyl)sulfinyl-N-methylpropanamide
CID 81329247
N-[4-(aminomethyl)phenyl]-2-(2-bromophenyl)sulfinylacetamide
CID 81329238
[2-[butyl(methyl)amino]-2-oxoethyl] 2-bromobenzoate
CID 71823678
N-(3-aminopropyl)-3-[benzyl(methyl)amino]-N-methylpropanamide
CID 43253618
2-(3-amino-2-methylphenyl)sulfinyl-N-ethyl-N-methylacetamide
CID 81190292
2-(2-bromophenyl)sulfinylethanol
CID 143702620
3-(2-bromophenyl)sulfinyl-N-methylpropan-1-amine
CID 64653060
N-(3-aminopropyl)-2-butan-2-ylsulfinyl-N-methylacetamide
CID 81328932
N-(4-aminobutyl)-N-methylbenzamide
CID 119088367
N-(5-aminopentyl)-N-methyl-3-phenoxypropanamide
CID 107206604

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-(2-bromophenyl)sulfinyl-N-methylacetamide?
The IUPAC name of N-(3-aminopropyl)-2-(2-bromophenyl)sulfinyl-N-methylacetamide (CID 81329256) is N-(3-aminopropyl)-2-(2-bromophenyl)sulfinyl-N-methylacetamide.
What is the SMILES notation for N-(3-aminopropyl)-2-(2-bromophenyl)sulfinyl-N-methylacetamide?
The canonical SMILES for N-(3-aminopropyl)-2-(2-bromophenyl)sulfinyl-N-methylacetamide is CN(CCCN)C(=O)CS(=O)c1ccccc1Br.
What is the InChIKey of N-(3-aminopropyl)-2-(2-bromophenyl)sulfinyl-N-methylacetamide?
The InChIKey is LWRCNBUFDBJDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-15(8-4-7-14)12(16)9-18(17)11-6-3-2-5-10(11)13/h2-3,5-6H,4,7-9,14H2,1H3.
What are the key properties of N-(3-aminopropyl)-2-(2-bromophenyl)sulfinyl-N-methylacetamide?
N-(3-aminopropyl)-2-(2-bromophenyl)sulfinyl-N-methylacetamide has a molecular weight of 333.25 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-(2-bromophenyl)sulfinyl-N-methylacetamide is sourced from PubChem (CID 81329256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).