azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide;molecular hydrogen;hydrate;hydrochloride

C26H46ClN11O3S — CID 158873294

IUPACazane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide;molecular hydrogen;hydrate;hydrochloride
SMILESCl.N.N.O.O=S(=O)(Nc1ccc2cn[nH]c2c1)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C26H31N9O2S.ClH.2H3N.H2O.3H2/c36-38(37,33-21-8-7-19-18-27-32-23(19)17-21)22-11-9-20(10-12-22)28-24-29-25(34-13-3-1-4-14-34)31-26(30-24)35-15-5-2-6-16-35;;;;;;;/h7-12,17-18,33H,1-6,13-16H2,(H,27,32)(H,28,29,30,31);1H;2*1H3;1H2;3*1H
InChIKeyAMEJXEDOEJFCOQ-UHFFFAOYSA-N
MW628.25 g/mol
LogP4.93
Rot. Bonds7

About azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide;molecular hydrogen;hydrate;hydrochloride

azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide;molecular hydrogen;hydrate;hydrochloride (PubChem CID 158873294) has the molecular formula C26H46ClN11O3S and a molecular weight of 628.25 g/mol. Its IUPAC name is azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide;molecular hydrogen;hydrate;hydrochloride.

Molecular Properties

Compound Nameazane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide;molecular hydrogen;hydrate;hydrochloride
PubChem CID158873294
Molecular FormulaC26H46ClN11O3S
Molecular Weight628.25 g/mol
Exact Mass627.32
IUPAC Nameazane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide;molecular hydrogen;hydrate;hydrochloride
SMILESCl.N.N.O.O=S(=O)(Nc1ccc2cn[nH]c2c1)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C26H31N9O2S.ClH.2H3N.H2O.3H2/c36-38(37,33-21-8-7-19-18-27-32-23(19)17-21)22-11-9-20(10-12-22)28-24-29-25(34-13-3-1-4-14-34)31-26(30-24)35-15-5-2-6-16-35;;;;;;;/h7-12,17-18,33H,1-6,13-16H2,(H,27,32)(H,28,29,30,31);1H;2*1H3;1H2;3*1H
InChIKeyAMEJXEDOEJFCOQ-UHFFFAOYSA-N
XLogP4.93
TPSA233.53 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.25
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide;molecular hydrogen;hydrate;hydrochloride?
The IUPAC name of azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide;molecular hydrogen;hydrate;hydrochloride (CID 158873294) is azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide;molecular hydrogen;hydrate;hydrochloride.
What is the SMILES notation for azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide;molecular hydrogen;hydrate;hydrochloride?
The canonical SMILES for azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide;molecular hydrogen;hydrate;hydrochloride is Cl.N.N.O.O=S(=O)(Nc1ccc2cn[nH]c2c1)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1.[H][H].[H][H].[H][H].
What is the InChIKey of azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide;molecular hydrogen;hydrate;hydrochloride?
The InChIKey is AMEJXEDOEJFCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O2S.ClH.2H3N.H2O.3H2/c36-38(37,33-21-8-7-19-18-27-32-23(19)17-21)22-11-9-20(10-12-22)28-24-29-25(34-13-3-1-4-14-34)31-26(30-24)35-15-5-2-6-16-35;;;;;;;/h7-12,17-18,33H,1-6,13-16H2,(H,27,32)(H,28,29,30,31);1H;2*1H3;1H2;3*1H.
What are the key properties of azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide;molecular hydrogen;hydrate;hydrochloride?
azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide;molecular hydrogen;hydrate;hydrochloride has a molecular weight of 628.25 g/mol, XLogP of 4.93, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide;molecular hydrogen;hydrate;hydrochloride is sourced from PubChem (CID 158873294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).