1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-phenylpentan-1-one

C21H24N4O3S2 — CID 112765372

IUPAC1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-phenylpentan-1-one
SMILESCCCC(C(=O)N1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1)c1ccccc1
InChIInChI=1S/C21H24N4O3S2/c1-2-7-17(16-8-4-3-5-9-16)21(26)24-12-14-25(15-13-24)30(27,28)19-11-6-10-18-20(19)23-29-22-18/h3-6,8-11,17H,2,7,12-15H2,1H3
InChIKeyYLQYBCOXVOPNHI-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.83
Rot. Bonds6

About 1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-phenylpentan-1-one

1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-phenylpentan-1-one (PubChem CID 112765372) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-phenylpentan-1-one.

Molecular Properties

Compound Name1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-phenylpentan-1-one
PubChem CID112765372
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Name1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-phenylpentan-1-one
SMILESCCCC(C(=O)N1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1)c1ccccc1
InChIInChI=1S/C21H24N4O3S2/c1-2-7-17(16-8-4-3-5-9-16)21(26)24-12-14-25(15-13-24)30(27,28)19-11-6-10-18-20(19)23-29-22-18/h3-6,8-11,17H,2,7,12-15H2,1H3
InChIKeyYLQYBCOXVOPNHI-UHFFFAOYSA-N
XLogP3.83
TPSA82.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-phenylpentan-1-one with MolForge

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Related Compounds

2-amino-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 119269799
4-(2-phenylpentanoyl)piperazine-1-sulfonamide
CID 56786878
2-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]propanoic acid
CID 119134377
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylpentan-1-one
CID 18289403
2-(cyclopropylmethylamino)-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]ethanone
CID 119686779
(2S)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-phenylpentan-1-one
CID 41081879
1-(azocan-1-yl)-2-phenylpentan-1-one
CID 55354834
1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-methylpropan-2-amine;hydrochloride
CID 120847455
1-(4-cyclopentylpiperazin-1-yl)-2-phenylpentan-1-one
CID 55584335
(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
CID 1246525
[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-piperidin-3-ylmethanone;hydrochloride
CID 119269801
1-(2-phenylpentanoyl)piperidine-4-carboxylic acid
CID 75416877

Frequently Asked Questions

What is the IUPAC name of 1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-phenylpentan-1-one?
The IUPAC name of 1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-phenylpentan-1-one (CID 112765372) is 1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-phenylpentan-1-one.
What is the SMILES notation for 1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-phenylpentan-1-one?
The canonical SMILES for 1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-phenylpentan-1-one is CCCC(C(=O)N1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-phenylpentan-1-one?
The InChIKey is YLQYBCOXVOPNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-2-7-17(16-8-4-3-5-9-16)21(26)24-12-14-25(15-13-24)30(27,28)19-11-6-10-18-20(19)23-29-22-18/h3-6,8-11,17H,2,7,12-15H2,1H3.
What are the key properties of 1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-phenylpentan-1-one?
1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-phenylpentan-1-one has a molecular weight of 444.58 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-phenylpentan-1-one is sourced from PubChem (CID 112765372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).