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

C18H29ClN2O5S — CID 119608104

IUPACN-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride
SMILESCC(C)C(C)(CN)NC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCCO2.Cl
InChIInChI=1S/C18H28N2O5S.ClH/c1-13(2)18(3,12-19)20-17(21)7-10-26(22,23)14-5-6-15-16(11-14)25-9-4-8-24-15;/h5-6,11,13H,4,7-10,12,19H2,1-3H3,(H,20,21);1H
InChIKeyLRSNTGDPHQXMBB-UHFFFAOYSA-N
MW420.96 g/mol
LogP1.92
Rot. Bonds7

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

N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride (PubChem CID 119608104) has the molecular formula C18H29ClN2O5S and a molecular weight of 420.96 g/mol. Its IUPAC name is N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride
PubChem CID119608104
Molecular FormulaC18H29ClN2O5S
Molecular Weight420.96 g/mol
Exact Mass420.15
IUPAC NameN-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride
SMILESCC(C)C(C)(CN)NC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCCO2.Cl
InChIInChI=1S/C18H28N2O5S.ClH/c1-13(2)18(3,12-19)20-17(21)7-10-26(22,23)14-5-6-15-16(11-14)25-9-4-8-24-15;/h5-6,11,13H,4,7-10,12,19H2,1-3H3,(H,20,21);1H
InChIKeyLRSNTGDPHQXMBB-UHFFFAOYSA-N
XLogP1.92
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 119607212
N-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride
CID 119642840
4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-4-methylpentanoic acid
CID 119203766
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-5-methylhexan-2-yl]propanamide
CID 31836791
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(1,3-benzodioxol-5-yl)acetamide;hydrochloride
CID 119606927
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120655289
N-(2-amino-1-cyclopropylethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 119613440
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide
CID 31836506
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride
CID 120808112
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 119475033

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride?
The IUPAC name of N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride (CID 119608104) is N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride.
What is the SMILES notation for N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride?
The canonical SMILES for N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride is CC(C)C(C)(CN)NC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCCO2.Cl.
What is the InChIKey of N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride?
The InChIKey is LRSNTGDPHQXMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5S.ClH/c1-13(2)18(3,12-19)20-17(21)7-10-26(22,23)14-5-6-15-16(11-14)25-9-4-8-24-15;/h5-6,11,13H,4,7-10,12,19H2,1-3H3,(H,20,21);1H.
What are the key properties of N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride?
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride has a molecular weight of 420.96 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride is sourced from PubChem (CID 119608104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).