N-(3-aminobutyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide

C13H18Cl2N2OS — CID 119497529

IUPACN-(3-aminobutyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide
SMILESCC(N)CCNC(=O)C(C)Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H18Cl2N2OS/c1-8(16)5-6-17-13(18)9(2)19-12-7-10(14)3-4-11(12)15/h3-4,7-9H,5-6,16H2,1-2H3,(H,17,18)
InChIKeyKEHSMXAQQSUOPP-UHFFFAOYSA-N
MW321.27 g/mol
LogP3.33
Rot. Bonds6

About N-(3-aminobutyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide

N-(3-aminobutyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide (PubChem CID 119497529) has the molecular formula C13H18Cl2N2OS and a molecular weight of 321.27 g/mol. Its IUPAC name is N-(3-aminobutyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide
PubChem CID119497529
Molecular FormulaC13H18Cl2N2OS
Molecular Weight321.27 g/mol
Exact Mass320.05
IUPAC NameN-(3-aminobutyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide
SMILESCC(N)CCNC(=O)C(C)Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H18Cl2N2OS/c1-8(16)5-6-17-13(18)9(2)19-12-7-10(14)3-4-11(12)15/h3-4,7-9H,5-6,16H2,1-2H3,(H,17,18)
InChIKeyKEHSMXAQQSUOPP-UHFFFAOYSA-N
XLogP3.33
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide
CID 111433355
N-(3-aminobutyl)-2-(2-chlorophenyl)sulfanylpropanamide
CID 119498900
N-[2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]ethyl]-2-fluorobenzamide
CID 55974574
2-(2,5-dichlorophenyl)sulfanyl-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120830416
ethyl N-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]carbamate
CID 47266788
2-(2,5-dichlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide
CID 47051274
(2S)-N-tert-butyl-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 8736537
(2R)-2-(2,5-dichlorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 7870521
2-(2,5-dichlorophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide
CID 119447334
2-(2,5-dichlorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)propanamide
CID 47061387
(2R)-2-(2,5-dichlorophenyl)sulfanyl-N-(propan-2-ylcarbamoyl)propanamide
CID 8736586
2-(2-amino-5-chlorophenyl)sulfanyl-N-butylpropanamide
CID 79527884

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide?
The IUPAC name of N-(3-aminobutyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide (CID 119497529) is N-(3-aminobutyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(3-aminobutyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide?
The canonical SMILES for N-(3-aminobutyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide is CC(N)CCNC(=O)C(C)Sc1cc(Cl)ccc1Cl.
What is the InChIKey of N-(3-aminobutyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide?
The InChIKey is KEHSMXAQQSUOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2OS/c1-8(16)5-6-17-13(18)9(2)19-12-7-10(14)3-4-11(12)15/h3-4,7-9H,5-6,16H2,1-2H3,(H,17,18).
What are the key properties of N-(3-aminobutyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide?
N-(3-aminobutyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide has a molecular weight of 321.27 g/mol, XLogP of 3.33, 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-(2,5-dichlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 119497529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).