N'-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]benzenesulfonohydrazide

C19H31N11O2S — CID 21104239

IUPACN'-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]benzenesulfonohydrazide
SMILESNC1CC(N)CN(c2nc(NNS(=O)(=O)c3ccccc3)nc(N3CC(N)CC(N)C3)n2)C1
InChIInChI=1S/C19H31N11O2S/c20-12-6-13(21)9-29(8-12)18-24-17(27-28-33(31,32)16-4-2-1-3-5-16)25-19(26-18)30-10-14(22)7-15(23)11-30/h1-5,12-15,28H,6-11,20-23H2,(H,24,25,26,27)
InChIKeyOCTPVQWWBYSRNK-UHFFFAOYSA-N
MW477.60 g/mol
LogP-2.09
Rot. Bonds6

About N'-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]benzenesulfonohydrazide

N'-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]benzenesulfonohydrazide (PubChem CID 21104239) has the molecular formula C19H31N11O2S and a molecular weight of 477.60 g/mol. Its IUPAC name is N'-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]benzenesulfonohydrazide.

Molecular Properties

Compound NameN'-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]benzenesulfonohydrazide
PubChem CID21104239
Molecular FormulaC19H31N11O2S
Molecular Weight477.60 g/mol
Exact Mass477.24
IUPAC NameN'-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]benzenesulfonohydrazide
SMILESNC1CC(N)CN(c2nc(NNS(=O)(=O)c3ccccc3)nc(N3CC(N)CC(N)C3)n2)C1
InChIInChI=1S/C19H31N11O2S/c20-12-6-13(21)9-29(8-12)18-24-17(27-28-33(31,32)16-4-2-1-3-5-16)25-19(26-18)30-10-14(22)7-15(23)11-30/h1-5,12-15,28H,6-11,20-23H2,(H,24,25,26,27)
InChIKeyOCTPVQWWBYSRNK-UHFFFAOYSA-N
XLogP-2.09
TPSA207.43 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500477.60
LogP ≤ 5-2.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]benzenesulfonohydrazide with MolForge

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Related Compounds

(3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-phenylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 58949081
1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(3-methylphenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 21104147
(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-(3-fluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 58949014
(3R,5R)-1-[4-[(3R,5R)-3,5-diaminopiperidin-1-yl]-6-hydrazinyl-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 140519096
1-[4-(3,5-diaminopiperidin-1-yl)-6-(1,2-diphenylethylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 21103835
(1S,2R)-2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-1,2-diphenylethanol
CID 69423563
3-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]fluoren-9-one
CID 58949073
4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide
CID 21104209
1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(2,5-difluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 21104130
(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-[4-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride
CID 162317426
4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide
CID 58949387
4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;hydrochloride
CID 162327040

Frequently Asked Questions

What is the IUPAC name of N'-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]benzenesulfonohydrazide?
The IUPAC name of N'-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]benzenesulfonohydrazide (CID 21104239) is N'-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]benzenesulfonohydrazide.
What is the SMILES notation for N'-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]benzenesulfonohydrazide?
The canonical SMILES for N'-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]benzenesulfonohydrazide is NC1CC(N)CN(c2nc(NNS(=O)(=O)c3ccccc3)nc(N3CC(N)CC(N)C3)n2)C1.
What is the InChIKey of N'-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]benzenesulfonohydrazide?
The InChIKey is OCTPVQWWBYSRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N11O2S/c20-12-6-13(21)9-29(8-12)18-24-17(27-28-33(31,32)16-4-2-1-3-5-16)25-19(26-18)30-10-14(22)7-15(23)11-30/h1-5,12-15,28H,6-11,20-23H2,(H,24,25,26,27).
What are the key properties of N'-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]benzenesulfonohydrazide?
N'-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]benzenesulfonohydrazide has a molecular weight of 477.60 g/mol, XLogP of -2.09, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]benzenesulfonohydrazide is sourced from PubChem (CID 21104239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).