N-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride

C18H29ClN2O5S — CID 119642840

IUPACN-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride
SMILESCCC(N)(CC)CNC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCCO2.Cl
InChIInChI=1S/C18H28N2O5S.ClH/c1-3-18(19,4-2)13-20-17(21)8-11-26(22,23)14-6-7-15-16(12-14)25-10-5-9-24-15;/h6-7,12H,3-5,8-11,13,19H2,1-2H3,(H,20,21);1H
InChIKeyFKPBDHMBBVFIHK-UHFFFAOYSA-N
MW420.96 g/mol
LogP2.07
Rot. Bonds8

About N-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride

N-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride (PubChem CID 119642840) has the molecular formula C18H29ClN2O5S and a molecular weight of 420.96 g/mol. Its IUPAC name is N-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride
PubChem CID119642840
Molecular FormulaC18H29ClN2O5S
Molecular Weight420.96 g/mol
Exact Mass420.15
IUPAC NameN-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride
SMILESCCC(N)(CC)CNC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCCO2.Cl
InChIInChI=1S/C18H28N2O5S.ClH/c1-3-18(19,4-2)13-20-17(21)8-11-26(22,23)14-6-7-15-16(12-14)25-10-5-9-24-15;/h6-7,12H,3-5,8-11,13,19H2,1-2H3,(H,20,21);1H
InChIKeyFKPBDHMBBVFIHK-UHFFFAOYSA-N
XLogP2.07
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride
CID 119608104
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide
CID 31836506
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120655289
N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 119642254
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437
N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119642255
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119558343
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-5-methylhexan-2-yl]propanamide
CID 31836791
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-4-methylpentanoic acid
CID 119203766
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride
CID 120808112
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride?
The IUPAC name of N-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride (CID 119642840) is N-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride is CCC(N)(CC)CNC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCCO2.Cl.
What is the InChIKey of N-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride?
The InChIKey is FKPBDHMBBVFIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5S.ClH/c1-3-18(19,4-2)13-20-17(21)8-11-26(22,23)14-6-7-15-16(12-14)25-10-5-9-24-15;/h6-7,12H,3-5,8-11,13,19H2,1-2H3,(H,20,21);1H.
What are the key properties of N-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride?
N-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride has a molecular weight of 420.96 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride is sourced from PubChem (CID 119642840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).