N-(3-aminobutyl)-2-(2-chlorophenyl)sulfanylpropanamide

C13H19ClN2OS — CID 119498900

IUPACN-(3-aminobutyl)-2-(2-chlorophenyl)sulfanylpropanamide
SMILESCC(N)CCNC(=O)C(C)Sc1ccccc1Cl
InChIInChI=1S/C13H19ClN2OS/c1-9(15)7-8-16-13(17)10(2)18-12-6-4-3-5-11(12)14/h3-6,9-10H,7-8,15H2,1-2H3,(H,16,17)
InChIKeyLXVFTIQSBKDPHR-UHFFFAOYSA-N
MW286.83 g/mol
LogP2.67
Rot. Bonds6

About N-(3-aminobutyl)-2-(2-chlorophenyl)sulfanylpropanamide

N-(3-aminobutyl)-2-(2-chlorophenyl)sulfanylpropanamide (PubChem CID 119498900) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is N-(3-aminobutyl)-2-(2-chlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-2-(2-chlorophenyl)sulfanylpropanamide
PubChem CID119498900
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC NameN-(3-aminobutyl)-2-(2-chlorophenyl)sulfanylpropanamide
SMILESCC(N)CCNC(=O)C(C)Sc1ccccc1Cl
InChIInChI=1S/C13H19ClN2OS/c1-9(15)7-8-16-13(17)10(2)18-12-6-4-3-5-11(12)14/h3-6,9-10H,7-8,15H2,1-2H3,(H,16,17)
InChIKeyLXVFTIQSBKDPHR-UHFFFAOYSA-N
XLogP2.67
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-aminobutyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 119497529
2-(2-chlorophenyl)sulfanylpropanehydrazide
CID 61059907
2-(2-chlorophenyl)sulfanyl-N-[(1-hydroxycyclopentyl)methyl]propanamide
CID 111331233
2-(2-chlorophenyl)sulfanyl-N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]propanamide
CID 55831502
2-(2-chlorophenyl)sulfanyl-N-[(2-propan-2-yloxyphenyl)methyl]propanamide
CID 55908762
2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide
CID 111433355
4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid
CID 120541875
N-(3-aminobutyl)-6-(2-chlorophenyl)sulfanylpyridazine-3-carboxamide;hydrochloride
CID 119498507
(2S)-2-(2-chlorophenyl)sulfanyl-N-[(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)methyl]propanamide
CID 95785433
(2S)-2-(2-chlorophenyl)sulfanyl-N-(2-fluorophenyl)propanamide
CID 2498847
N-(4-aminocyclohexyl)-2-(2-chlorophenyl)sulfanylpropanamide;hydrochloride
CID 119478329
N-(3-methylbutyl)-2-phenylsulfanylpropanamide
CID 4791698

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-2-(2-chlorophenyl)sulfanylpropanamide?
The IUPAC name of N-(3-aminobutyl)-2-(2-chlorophenyl)sulfanylpropanamide (CID 119498900) is N-(3-aminobutyl)-2-(2-chlorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(3-aminobutyl)-2-(2-chlorophenyl)sulfanylpropanamide?
The canonical SMILES for N-(3-aminobutyl)-2-(2-chlorophenyl)sulfanylpropanamide is CC(N)CCNC(=O)C(C)Sc1ccccc1Cl.
What is the InChIKey of N-(3-aminobutyl)-2-(2-chlorophenyl)sulfanylpropanamide?
The InChIKey is LXVFTIQSBKDPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-9(15)7-8-16-13(17)10(2)18-12-6-4-3-5-11(12)14/h3-6,9-10H,7-8,15H2,1-2H3,(H,16,17).
What are the key properties of N-(3-aminobutyl)-2-(2-chlorophenyl)sulfanylpropanamide?
N-(3-aminobutyl)-2-(2-chlorophenyl)sulfanylpropanamide has a molecular weight of 286.83 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-2-(2-chlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 119498900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).