N-[3-(methylamino)propyl]-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride

C16H27ClN2O3S2 — CID 119431118

IUPACN-[3-(methylamino)propyl]-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride
SMILESCCCS(=O)(=O)c1ccccc1SC(C)C(=O)NCCCNC.Cl
InChIInChI=1S/C16H26N2O3S2.ClH/c1-4-12-23(20,21)15-9-6-5-8-14(15)22-13(2)16(19)18-11-7-10-17-3;/h5-6,8-9,13,17H,4,7,10-12H2,1-3H3,(H,18,19);1H
InChIKeyCGUSHPDRXAPFEW-UHFFFAOYSA-N
MW394.99 g/mol
LogP2.50
Rot. Bonds10

About N-[3-(methylamino)propyl]-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride

N-[3-(methylamino)propyl]-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride (PubChem CID 119431118) has the molecular formula C16H27ClN2O3S2 and a molecular weight of 394.99 g/mol. Its IUPAC name is N-[3-(methylamino)propyl]-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(methylamino)propyl]-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride
PubChem CID119431118
Molecular FormulaC16H27ClN2O3S2
Molecular Weight394.99 g/mol
Exact Mass394.12
IUPAC NameN-[3-(methylamino)propyl]-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride
SMILESCCCS(=O)(=O)c1ccccc1SC(C)C(=O)NCCCNC.Cl
InChIInChI=1S/C16H26N2O3S2.ClH/c1-4-12-23(20,21)15-9-6-5-8-14(15)22-13(2)16(19)18-11-7-10-17-3;/h5-6,8-9,13,17H,4,7,10-12H2,1-3H3,(H,18,19);1H
InChIKeyCGUSHPDRXAPFEW-UHFFFAOYSA-N
XLogP2.50
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.99
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(methylamino)propyl]-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride
CID 120832590
N-(2-amino-2-methylpropyl)-2-(2-propylsulfonylphenyl)sulfanylpropanamide
CID 119627451
N-(1-amino-2-methylpropan-2-yl)-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride
CID 119522650
2-(2-propylsulfonylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119511529
N-piperidin-4-yl-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride
CID 119387404
N-butyl-2-(2-hydroxyphenyl)sulfanylpropanamide
CID 62026306
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride
CID 119654069
N-(2-imidazol-1-ylphenyl)-2-(2-propylsulfonylphenyl)sulfanylpropanamide
CID 86898458
N-[3-(methylamino)propyl]-2-phenylsulfanylbutanamide;hydrochloride
CID 119431776
N-methyl-N-piperidin-4-yl-2-(2-propylsulfonylphenyl)sulfanylpropanamide
CID 119442348
N-(3-methylbutyl)-2-propylsulfonylbenzamide
CID 17224899
N-(3-aminobutyl)-2-propylsulfonylbenzamide
CID 119498167

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylamino)propyl]-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride?
The IUPAC name of N-[3-(methylamino)propyl]-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride (CID 119431118) is N-[3-(methylamino)propyl]-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride.
What is the SMILES notation for N-[3-(methylamino)propyl]-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride?
The canonical SMILES for N-[3-(methylamino)propyl]-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride is CCCS(=O)(=O)c1ccccc1SC(C)C(=O)NCCCNC.Cl.
What is the InChIKey of N-[3-(methylamino)propyl]-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride?
The InChIKey is CGUSHPDRXAPFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S2.ClH/c1-4-12-23(20,21)15-9-6-5-8-14(15)22-13(2)16(19)18-11-7-10-17-3;/h5-6,8-9,13,17H,4,7,10-12H2,1-3H3,(H,18,19);1H.
What are the key properties of N-[3-(methylamino)propyl]-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride?
N-[3-(methylamino)propyl]-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride has a molecular weight of 394.99 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylamino)propyl]-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride is sourced from PubChem (CID 119431118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).