N-(3-amino-4-methylpentyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide;hydrochloride

C18H29ClN2O5S — CID 119657872

IUPACN-(3-amino-4-methylpentyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide;hydrochloride
SMILESCC(C)C(N)CCN(C)C(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C18H28N2O5S.ClH/c1-13(2)15(19)6-8-20(3)18(21)7-11-26(22,23)14-4-5-16-17(12-14)25-10-9-24-16;/h4-5,12-13,15H,6-11,19H2,1-3H3;1H
InChIKeyAGYXAQKBCPHDJG-UHFFFAOYSA-N
MW420.96 g/mol
LogP1.88
Rot. Bonds8

About N-(3-amino-4-methylpentyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide;hydrochloride

N-(3-amino-4-methylpentyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide;hydrochloride (PubChem CID 119657872) has the molecular formula C18H29ClN2O5S and a molecular weight of 420.96 g/mol. Its IUPAC name is N-(3-amino-4-methylpentyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-4-methylpentyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide;hydrochloride
PubChem CID119657872
Molecular FormulaC18H29ClN2O5S
Molecular Weight420.96 g/mol
Exact Mass420.15
IUPAC NameN-(3-amino-4-methylpentyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide;hydrochloride
SMILESCC(C)C(N)CCN(C)C(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C18H28N2O5S.ClH/c1-13(2)15(19)6-8-20(3)18(21)7-11-26(22,23)14-4-5-16-17(12-14)25-10-9-24-16;/h4-5,12-13,15H,6-11,19H2,1-3H3;1H
InChIKeyAGYXAQKBCPHDJG-UHFFFAOYSA-N
XLogP1.88
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119992236
N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide
CID 34284353
N-(3-amino-4-methylpentyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpropanamide
CID 119659307
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-phenylpropanamide
CID 43000811
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-5-methylhexan-2-yl]propanamide
CID 31836791
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propan-1-one
CID 119593274
N-(3-amino-4-methylpentyl)-3-[4-(diethylsulfamoyl)phenyl]-N-methylpropanamide;hydrochloride
CID 119658419
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120655289
N-(3-amino-4-methylpentyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylacetamide;hydrochloride
CID 119658902
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride
CID 119608104

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylpentyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide;hydrochloride?
The IUPAC name of N-(3-amino-4-methylpentyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide;hydrochloride (CID 119657872) is N-(3-amino-4-methylpentyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide;hydrochloride.
What is the SMILES notation for N-(3-amino-4-methylpentyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide;hydrochloride?
The canonical SMILES for N-(3-amino-4-methylpentyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide;hydrochloride is CC(C)C(N)CCN(C)C(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2.Cl.
What is the InChIKey of N-(3-amino-4-methylpentyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide;hydrochloride?
The InChIKey is AGYXAQKBCPHDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5S.ClH/c1-13(2)15(19)6-8-20(3)18(21)7-11-26(22,23)14-4-5-16-17(12-14)25-10-9-24-16;/h4-5,12-13,15H,6-11,19H2,1-3H3;1H.
What are the key properties of N-(3-amino-4-methylpentyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide;hydrochloride?
N-(3-amino-4-methylpentyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide;hydrochloride has a molecular weight of 420.96 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylpentyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide;hydrochloride is sourced from PubChem (CID 119657872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).