2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)piperidin-1-yl]-N-phenylacetamide

C22H27N3O5S — CID 24620947

IUPAC2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)piperidin-1-yl]-N-phenylacetamide
SMILESO=C(CN1CCC(NS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)Nc1ccccc1
InChIInChI=1S/C22H27N3O5S/c26-22(23-17-5-2-1-3-6-17)16-25-11-9-18(10-12-25)24-31(27,28)19-7-8-20-21(15-19)30-14-4-13-29-20/h1-3,5-8,15,18,24H,4,9-14,16H2,(H,23,26)
InChIKeyHGNHSPVXTDOWKF-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.23
Rot. Bonds6

About 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)piperidin-1-yl]-N-phenylacetamide

2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)piperidin-1-yl]-N-phenylacetamide (PubChem CID 24620947) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)piperidin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)piperidin-1-yl]-N-phenylacetamide
PubChem CID24620947
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)piperidin-1-yl]-N-phenylacetamide
SMILESO=C(CN1CCC(NS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)Nc1ccccc1
InChIInChI=1S/C22H27N3O5S/c26-22(23-17-5-2-1-3-6-17)16-25-11-9-18(10-12-25)24-31(27,28)19-7-8-20-21(15-19)30-14-4-13-29-20/h1-3,5-8,15,18,24H,4,9-14,16H2,(H,23,26)
InChIKeyHGNHSPVXTDOWKF-UHFFFAOYSA-N
XLogP2.23
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]sulfamoyl]-N-prop-2-enylbenzamide
CID 55903024
2-[4-(benzylsulfonylamino)piperidin-1-yl]-N-phenylacetamide
CID 51335811
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]benzamide
CID 55626752
N-(1-benzylpyrrolidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 55378305
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
CID 4824119
3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide
CID 119270065
N-(1-cyclopropylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17455064
N-benzyl-2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 55494077
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-phenylphenyl)acetamide
CID 26044080
4-(cyclopropylsulfamoyl)-N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]benzamide
CID 24618223
2-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 37218704
1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 40855407

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)piperidin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)piperidin-1-yl]-N-phenylacetamide (CID 24620947) is 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)piperidin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)piperidin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)piperidin-1-yl]-N-phenylacetamide is O=C(CN1CCC(NS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)Nc1ccccc1.
What is the InChIKey of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)piperidin-1-yl]-N-phenylacetamide?
The InChIKey is HGNHSPVXTDOWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c26-22(23-17-5-2-1-3-6-17)16-25-11-9-18(10-12-25)24-31(27,28)19-7-8-20-21(15-19)30-14-4-13-29-20/h1-3,5-8,15,18,24H,4,9-14,16H2,(H,23,26).
What are the key properties of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)piperidin-1-yl]-N-phenylacetamide?
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)piperidin-1-yl]-N-phenylacetamide has a molecular weight of 445.54 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)piperidin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 24620947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).