N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride

C18H28ClN3O5S — CID 119492384

IUPACN-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
SMILESCNC1CCCN(C(=O)C(C)NS(=O)(=O)c2ccc3c(c2)OCCCO3)C1.Cl
InChIInChI=1S/C18H27N3O5S.ClH/c1-13(18(22)21-8-3-5-14(12-21)19-2)20-27(23,24)15-6-7-16-17(11-15)26-10-4-9-25-16;/h6-7,11,13-14,19-20H,3-5,8-10,12H2,1-2H3;1H
InChIKeyRQHKITNSKUODRC-UHFFFAOYSA-N
MW433.96 g/mol
LogP1.15
Rot. Bonds5

About N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride

N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride (PubChem CID 119492384) has the molecular formula C18H28ClN3O5S and a molecular weight of 433.96 g/mol. Its IUPAC name is N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
PubChem CID119492384
Molecular FormulaC18H28ClN3O5S
Molecular Weight433.96 g/mol
Exact Mass433.14
IUPAC NameN-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
SMILESCNC1CCCN(C(=O)C(C)NS(=O)(=O)c2ccc3c(c2)OCCCO3)C1.Cl
InChIInChI=1S/C18H27N3O5S.ClH/c1-13(18(22)21-8-3-5-14(12-21)19-2)20-27(23,24)15-6-7-16-17(11-15)26-10-4-9-25-16;/h6-7,11,13-14,19-20H,3-5,8-10,12H2,1-2H3;1H
InChIKeyRQHKITNSKUODRC-UHFFFAOYSA-N
XLogP1.15
TPSA96.97 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 ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 119492385
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 119354758
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 119486329
(2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365853
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 42910126
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 51089546
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide
CID 119453171
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 71642618
N-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 51968637
4-chloro-N-[(2S)-1-[3-(methanesulfonamido)piperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 55940381
N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 40927940

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride?
The IUPAC name of N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride (CID 119492384) is N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride.
What is the SMILES notation for N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride?
The canonical SMILES for N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride is CNC1CCCN(C(=O)C(C)NS(=O)(=O)c2ccc3c(c2)OCCCO3)C1.Cl.
What is the InChIKey of N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride?
The InChIKey is RQHKITNSKUODRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S.ClH/c1-13(18(22)21-8-3-5-14(12-21)19-2)20-27(23,24)15-6-7-16-17(11-15)26-10-4-9-25-16;/h6-7,11,13-14,19-20H,3-5,8-10,12H2,1-2H3;1H.
What are the key properties of N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride?
N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride has a molecular weight of 433.96 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride is sourced from PubChem (CID 119492384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).