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

C19H29ClN2O5S — CID 119558343

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
SMILESCl.O=C(CCS(=O)(=O)c1ccc2c(c1)OCCCO2)NCCC1CCCNC1
InChIInChI=1S/C19H28N2O5S.ClH/c22-19(21-9-6-15-3-1-8-20-14-15)7-12-27(23,24)16-4-5-17-18(13-16)26-11-2-10-25-17;/h4-5,13,15,20H,1-3,6-12,14H2,(H,21,22);1H
InChIKeyLDQCKPQNXVRQKX-UHFFFAOYSA-N
MW432.97 g/mol
LogP1.94
Rot. Bonds7

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

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride (PubChem CID 119558343) has the molecular formula C19H29ClN2O5S and a molecular weight of 432.97 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
PubChem CID119558343
Molecular FormulaC19H29ClN2O5S
Molecular Weight432.97 g/mol
Exact Mass432.15
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
SMILESCl.O=C(CCS(=O)(=O)c1ccc2c(c1)OCCCO2)NCCC1CCCNC1
InChIInChI=1S/C19H28N2O5S.ClH/c22-19(21-9-6-15-3-1-8-20-14-15)7-12-27(23,24)16-4-5-17-18(13-16)26-11-2-10-25-17;/h4-5,13,15,20H,1-3,6-12,14H2,(H,21,22);1H
InChIKeyLDQCKPQNXVRQKX-UHFFFAOYSA-N
XLogP1.94
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-pyrrolidin-3-ylethyl)propanamide
CID 119534719
N-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 119558128
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(piperidin-3-ylmethyl)propanamide
CID 119461973
N-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride
CID 119642840
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide
CID 31836506
3-(4-methylsulfonylphenoxy)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119558807
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119450802
3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119555842
N-(2-piperidin-3-ylethyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 119558546
N-(2-piperidin-3-ylethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119555682
3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119558527
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 119475033

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride (CID 119558343) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride is Cl.O=C(CCS(=O)(=O)c1ccc2c(c1)OCCCO2)NCCC1CCCNC1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride?
The InChIKey is LDQCKPQNXVRQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S.ClH/c22-19(21-9-6-15-3-1-8-20-14-15)7-12-27(23,24)16-4-5-17-18(13-16)26-11-2-10-25-17;/h4-5,13,15,20H,1-3,6-12,14H2,(H,21,22);1H.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride has a molecular weight of 432.97 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride is sourced from PubChem (CID 119558343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).