N-(1-amino-2,4-dimethylpentan-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride

C18H29ClN2O4S — CID 119600376

IUPACN-(1-amino-2,4-dimethylpentan-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
SMILESCC(C)CC(C)(CN)NC(=O)CCS(=O)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C18H28N2O4S.ClH/c1-13(2)11-18(3,12-19)20-17(21)6-9-25(22)14-4-5-15-16(10-14)24-8-7-23-15;/h4-5,10,13H,6-9,11-12,19H2,1-3H3,(H,20,21);1H
InChIKeyKHPQVQMMVPAJFQ-UHFFFAOYSA-N
MW404.96 g/mol
LogP2.26
Rot. Bonds8

About N-(1-amino-2,4-dimethylpentan-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride

N-(1-amino-2,4-dimethylpentan-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride (PubChem CID 119600376) has the molecular formula C18H29ClN2O4S and a molecular weight of 404.96 g/mol. Its IUPAC name is N-(1-amino-2,4-dimethylpentan-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-2,4-dimethylpentan-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
PubChem CID119600376
Molecular FormulaC18H29ClN2O4S
Molecular Weight404.96 g/mol
Exact Mass404.15
IUPAC NameN-(1-amino-2,4-dimethylpentan-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
SMILESCC(C)CC(C)(CN)NC(=O)CCS(=O)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C18H28N2O4S.ClH/c1-13(2)11-18(3,12-19)20-17(21)6-9-25(22)14-4-5-15-16(10-14)24-8-7-23-15;/h4-5,10,13H,6-9,11-12,19H2,1-3H3,(H,20,21);1H
InChIKeyKHPQVQMMVPAJFQ-UHFFFAOYSA-N
XLogP2.26
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
CID 120506960
N-(1-amino-2,4-dimethylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 119597417
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119630731
N-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119385587
(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanoylamino]-3-methylbutanoic acid
CID 119360485
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
CID 119479128
N-[2-(aminomethyl)cyclopentyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119605313
N-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide
CID 95761007
3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]-N-(2-morpholin-4-ylethyl)propanamide
CID 95774740
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119390475
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine
CID 113318461
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine
CID 115480480

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride?
The IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride (CID 119600376) is N-(1-amino-2,4-dimethylpentan-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride.
What is the SMILES notation for N-(1-amino-2,4-dimethylpentan-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride?
The canonical SMILES for N-(1-amino-2,4-dimethylpentan-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride is CC(C)CC(C)(CN)NC(=O)CCS(=O)c1ccc2c(c1)OCCO2.Cl.
What is the InChIKey of N-(1-amino-2,4-dimethylpentan-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride?
The InChIKey is KHPQVQMMVPAJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S.ClH/c1-13(2)11-18(3,12-19)20-17(21)6-9-25(22)14-4-5-15-16(10-14)24-8-7-23-15;/h4-5,10,13H,6-9,11-12,19H2,1-3H3,(H,20,21);1H.
What are the key properties of N-(1-amino-2,4-dimethylpentan-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride?
N-(1-amino-2,4-dimethylpentan-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride has a molecular weight of 404.96 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,4-dimethylpentan-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride is sourced from PubChem (CID 119600376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).