1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone

C24H26N4O5S — CID 16614724

IUPAC1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
SMILESO=C(Cc1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C24H26N4O5S/c29-24(15-19-17-25-28(18-19)20-5-2-1-3-6-20)26-9-11-27(12-10-26)34(30,31)21-7-8-22-23(16-21)33-14-4-13-32-22/h1-3,5-8,16-18H,4,9-15H2
InChIKeyPYRHVFQAQPQCBK-UHFFFAOYSA-N
MW482.56 g/mol
LogP2.11
Rot. Bonds5

About 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone

1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone (PubChem CID 16614724) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
PubChem CID16614724
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
SMILESO=C(Cc1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C24H26N4O5S/c29-24(15-19-17-25-28(18-19)20-5-2-1-3-6-20)26-9-11-27(12-10-26)34(30,31)21-7-8-22-23(16-21)33-14-4-13-32-22/h1-3,5-8,16-18H,4,9-15H2
InChIKeyPYRHVFQAQPQCBK-UHFFFAOYSA-N
XLogP2.11
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-phenylpyrazol-4-yl)-1-piperazin-1-ylethanone
CID 119400257
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 26752413
2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119311225
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2-hydroxyphenyl)propan-1-one
CID 55360032
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 2674472
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796737
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 17398201
2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 55648174
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9220998
(3S)-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 41252630
1-benzyl-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 42906906

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone (CID 16614724) is 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone is O=C(Cc1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone?
The InChIKey is PYRHVFQAQPQCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c29-24(15-19-17-25-28(18-19)20-5-2-1-3-6-20)26-9-11-27(12-10-26)34(30,31)21-7-8-22-23(16-21)33-14-4-13-32-22/h1-3,5-8,16-18H,4,9-15H2.
What are the key properties of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone?
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone has a molecular weight of 482.56 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone is sourced from PubChem (CID 16614724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).