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

C17H25ClN2O4S — CID 119479128

IUPACN-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
SMILESCl.NC1CCC(NC(=O)CCS(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C17H24N2O4S.ClH/c18-12-1-3-13(4-2-12)19-17(20)7-10-24(21)14-5-6-15-16(11-14)23-9-8-22-15;/h5-6,11-13H,1-4,7-10,18H2,(H,19,20);1H
InChIKeyGRKKIQMEFHFEGJ-UHFFFAOYSA-N
MW388.92 g/mol
LogP1.76
Rot. Bonds5

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

N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride (PubChem CID 119479128) has the molecular formula C17H25ClN2O4S and a molecular weight of 388.92 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
PubChem CID119479128
Molecular FormulaC17H25ClN2O4S
Molecular Weight388.92 g/mol
Exact Mass388.12
IUPAC NameN-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
SMILESCl.NC1CCC(NC(=O)CCS(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C17H24N2O4S.ClH/c18-12-1-3-13(4-2-12)19-17(20)7-10-24(21)14-5-6-15-16(11-14)23-9-8-22-15;/h5-6,11-13H,1-4,7-10,18H2,(H,19,20);1H
InChIKeyGRKKIQMEFHFEGJ-UHFFFAOYSA-N
XLogP1.76
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide
CID 95761007
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119390475
N-[2-(aminomethyl)cyclopentyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119605313
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 119477281
N-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119385587
N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
CID 120506960
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 119475033
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119630731
N-[(1R,3R)-3-aminocyclopentyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 154889185
N-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17392024
(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanoylamino]-3-methylbutanoic acid
CID 119360485
N-(1-amino-2,4-dimethylpentan-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
CID 119600376

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride?
The IUPAC name of N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride (CID 119479128) is N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride.
What is the SMILES notation for N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride?
The canonical SMILES for N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride is Cl.NC1CCC(NC(=O)CCS(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride?
The InChIKey is GRKKIQMEFHFEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S.ClH/c18-12-1-3-13(4-2-12)19-17(20)7-10-24(21)14-5-6-15-16(11-14)23-9-8-22-15;/h5-6,11-13H,1-4,7-10,18H2,(H,19,20);1H.
What are the key properties of N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride?
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride has a molecular weight of 388.92 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride is sourced from PubChem (CID 119479128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).