N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride

C18H31ClN2O3S2 — CID 119654069

IUPACN-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride
SMILESCCCS(=O)(=O)c1ccccc1SC(C)C(=O)N(C)CC(C)(C)CN.Cl
InChIInChI=1S/C18H30N2O3S2.ClH/c1-6-11-25(22,23)16-10-8-7-9-15(16)24-14(2)17(21)20(5)13-18(3,4)12-19;/h7-10,14H,6,11-13,19H2,1-5H3;1H
InChIKeyJITVYHBXKXUAKQ-UHFFFAOYSA-N
MW423.04 g/mol
LogP3.22
Rot. Bonds9

About N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride

N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride (PubChem CID 119654069) has the molecular formula C18H31ClN2O3S2 and a molecular weight of 423.04 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride
PubChem CID119654069
Molecular FormulaC18H31ClN2O3S2
Molecular Weight423.04 g/mol
Exact Mass422.15
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride
SMILESCCCS(=O)(=O)c1ccccc1SC(C)C(=O)N(C)CC(C)(C)CN.Cl
InChIInChI=1S/C18H30N2O3S2.ClH/c1-6-11-25(22,23)16-10-8-7-9-15(16)24-14(2)17(21)20(5)13-18(3,4)12-19;/h7-10,14H,6,11-13,19H2,1-5H3;1H
InChIKeyJITVYHBXKXUAKQ-UHFFFAOYSA-N
XLogP3.22
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.04
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride
CID 119522650
N-(2-amino-2-methylpropyl)-2-(2-propylsulfonylphenyl)sulfanylpropanamide
CID 119627451
N-methyl-N-piperidin-4-yl-2-(2-propylsulfonylphenyl)sulfanylpropanamide
CID 119442348
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-propan-2-ylsulfanylbenzamide
CID 119655514
N-[2-(methylamino)propyl]-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride
CID 120832590
N-[3-(methylamino)propyl]-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride
CID 119431118
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-phenylpropanamide
CID 114028856
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(propylsulfonylamino)benzamide;hydrochloride
CID 119652704
N-piperidin-4-yl-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride
CID 119387404
N-(3-amino-2,2-dimethylpropyl)-3-(4-methoxyphenyl)sulfonyl-N,2-dimethylpropanamide;hydrochloride
CID 119653460
N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-(propylsulfonylamino)benzamide;hydrochloride
CID 119654023
N-[2-[(3-amino-2,2-dimethylpropyl)-methylamino]-2-oxo-1-phenylethyl]-3-methylbutanamide;hydrochloride
CID 119653358

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride (CID 119654069) is N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride is CCCS(=O)(=O)c1ccccc1SC(C)C(=O)N(C)CC(C)(C)CN.Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride?
The InChIKey is JITVYHBXKXUAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3S2.ClH/c1-6-11-25(22,23)16-10-8-7-9-15(16)24-14(2)17(21)20(5)13-18(3,4)12-19;/h7-10,14H,6,11-13,19H2,1-5H3;1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride?
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride has a molecular weight of 423.04 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-propylsulfonylphenyl)sulfanylpropanamide;hydrochloride is sourced from PubChem (CID 119654069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).