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

C14H22ClN5O2S2 — CID 120847455

IUPAC1-[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
SMILESCC(C)(N)CN1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1.Cl
InChIInChI=1S/C14H21N5O2S2.ClH/c1-14(2,15)10-18-6-8-19(9-7-18)23(20,21)12-5-3-4-11-13(12)17-22-16-11;/h3-5H,6-10,15H2,1-2H3;1H
InChIKeyDEYYDOIBKFLFGQ-UHFFFAOYSA-N
MW391.95 g/mol
LogP1.88
Rot. Bonds4

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-methylpropan-2-amine;hydrochloride

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 (PubChem CID 120847455) has the molecular formula C14H22ClN5O2S2 and a molecular weight of 391.95 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-methylpropan-2-amine;hydrochloride.

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-methylpropan-2-amine;hydrochloride
PubChem CID120847455
Molecular FormulaC14H22ClN5O2S2
Molecular Weight391.95 g/mol
Exact Mass391.09
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-methylpropan-2-amine;hydrochloride
SMILESCC(C)(N)CN1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1.Cl
InChIInChI=1S/C14H21N5O2S2.ClH/c1-14(2,15)10-18-6-8-19(9-7-18)23(20,21)12-5-3-4-11-13(12)17-22-16-11;/h3-5H,6-10,15H2,1-2H3;1H
InChIKeyDEYYDOIBKFLFGQ-UHFFFAOYSA-N
XLogP1.88
TPSA91.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.95
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylpropan-2-amine;hydrochloride 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
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
2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene
CID 119929661
[1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)-4-methylpiperidin-3-yl]methanamine
CID 114960814
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
2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene
CID 133372795
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-amine;hydrochloride
CID 120847332
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
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-amine;hydrochloride
CID 120847354
2-methyl-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-2-amine;hydrochloride
CID 120847370
2-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene
CID 133382506
[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

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-methylpropan-2-amine;hydrochloride?
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-methylpropan-2-amine;hydrochloride (CID 120847455) 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-methylpropan-2-amine;hydrochloride.
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-methylpropan-2-amine;hydrochloride?
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-methylpropan-2-amine;hydrochloride is CC(C)(N)CN1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1.Cl.
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-methylpropan-2-amine;hydrochloride?
The InChIKey is DEYYDOIBKFLFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S2.ClH/c1-14(2,15)10-18-6-8-19(9-7-18)23(20,21)12-5-3-4-11-13(12)17-22-16-11;/h3-5H,6-10,15H2,1-2H3;1H.
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-methylpropan-2-amine;hydrochloride?
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 has a molecular weight of 391.95 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120847455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).