N-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride

C18H28ClN3O5S — CID 120505714

IUPACN-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride
SMILESC[C@@H](CN)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.Cl
InChIInChI=1S/C18H27N3O5S.ClH/c1-13(12-19)20-18(22)14-5-7-21(8-6-14)27(23,24)15-3-4-16-17(11-15)26-10-2-9-25-16;/h3-4,11,13-14H,2,5-10,12,19H2,1H3,(H,20,22);1H/t13-;/m0./s1
InChIKeyYRUKNPJRJAJUQW-ZOWNYOTGSA-N
MW433.96 g/mol
LogP1.13
Rot. Bonds5

About N-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride

N-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride (PubChem CID 120505714) has the molecular formula C18H28ClN3O5S and a molecular weight of 433.96 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride
PubChem CID120505714
Molecular FormulaC18H28ClN3O5S
Molecular Weight433.96 g/mol
Exact Mass433.14
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride
SMILESC[C@@H](CN)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.Cl
InChIInChI=1S/C18H27N3O5S.ClH/c1-13(12-19)20-18(22)14-5-7-21(8-6-14)27(23,24)15-3-4-16-17(11-15)26-10-2-9-25-16;/h3-4,11,13-14H,2,5-10,12,19H2,1H3,(H,20,22);1H/t13-;/m0./s1
InChIKeyYRUKNPJRJAJUQW-ZOWNYOTGSA-N
XLogP1.13
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide;hydrochloride
CID 120509042
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-octan-2-ylpiperidine-4-carboxamide
CID 55376278
N-[(2S)-1-aminopropan-2-yl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 120509212
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(7-methyloctyl)piperidine-4-carboxamide
CID 36618614
N-[(2S)-1-aminopropan-2-yl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 120507976
N-(1-amino-2-methylpropan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 119523430
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
CID 4824119
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16563770
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-methylphenyl)piperidine-4-carboxamide
CID 2599017
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 55806478
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2,4-dimethylphenyl)piperidine-4-carboxamide
CID 2599995
N-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 42956085

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride (CID 120505714) is N-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride is C[C@@H](CN)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.Cl.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride?
The InChIKey is YRUKNPJRJAJUQW-ZOWNYOTGSA-N. The full InChI is InChI=1S/C18H27N3O5S.ClH/c1-13(12-19)20-18(22)14-5-7-21(8-6-14)27(23,24)15-3-4-16-17(11-15)26-10-2-9-25-16;/h3-4,11,13-14H,2,5-10,12,19H2,1H3,(H,20,22);1H/t13-;/m0./s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride?
N-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride has a molecular weight of 433.96 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120505714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).