2-cyano-1-(8-phenylmethoxy-8-sulfamoyloctan-2-yl)-1-pyridin-4-ylguanidine

C22H30N6O3S — CID 91448499

IUPAC2-cyano-1-(8-phenylmethoxy-8-sulfamoyloctan-2-yl)-1-pyridin-4-ylguanidine
SMILESCC(CCCCCC(OCc1ccccc1)S(N)(=O)=O)N(/C(N)=N/C#N)c1ccncc1
InChIInChI=1S/C22H30N6O3S/c1-18(28(22(24)27-17-23)20-12-14-26-15-13-20)8-4-2-7-11-21(32(25,29)30)31-16-19-9-5-3-6-10-19/h3,5-6,9-10,12-15,18,21H,2,4,7-8,11,16H2,1H3,(H2,24,27)(H2,25,29,30)
InChIKeyWGHPTTBKHILMGM-UHFFFAOYSA-N
MW458.59 g/mol
LogP2.85
Rot. Bonds12

About 2-cyano-1-(8-phenylmethoxy-8-sulfamoyloctan-2-yl)-1-pyridin-4-ylguanidine

2-cyano-1-(8-phenylmethoxy-8-sulfamoyloctan-2-yl)-1-pyridin-4-ylguanidine (PubChem CID 91448499) has the molecular formula C22H30N6O3S and a molecular weight of 458.59 g/mol. Its IUPAC name is 2-cyano-1-(8-phenylmethoxy-8-sulfamoyloctan-2-yl)-1-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-cyano-1-(8-phenylmethoxy-8-sulfamoyloctan-2-yl)-1-pyridin-4-ylguanidine
PubChem CID91448499
Molecular FormulaC22H30N6O3S
Molecular Weight458.59 g/mol
Exact Mass458.21
IUPAC Name2-cyano-1-(8-phenylmethoxy-8-sulfamoyloctan-2-yl)-1-pyridin-4-ylguanidine
SMILESCC(CCCCCC(OCc1ccccc1)S(N)(=O)=O)N(/C(N)=N/C#N)c1ccncc1
InChIInChI=1S/C22H30N6O3S/c1-18(28(22(24)27-17-23)20-12-14-26-15-13-20)8-4-2-7-11-21(32(25,29)30)31-16-19-9-5-3-6-10-19/h3,5-6,9-10,12-15,18,21H,2,4,7-8,11,16H2,1H3,(H2,24,27)(H2,25,29,30)
InChIKeyWGHPTTBKHILMGM-UHFFFAOYSA-N
XLogP2.85
TPSA147.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-cyano-1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-1-pyridin-4-ylguanidine
CID 89051827
9-amino-1-phenylmethoxynonane-1-sulfonamide
CID 90758630
2-cyano-1-[7-(cyclohexylmethoxy)-8-sulfamoylnonyl]-1-pyridin-4-ylguanidine
CID 90832044
2-cyano-1-(5-phenoxypentyl)-1-pyridin-4-ylguanidine
CID 91051497
2-[8-[phenylmethoxy(propan-2-ylsulfonyl)amino]octyl]-1-pyridin-4-ylguanidine
CID 89004087
2-cyano-1-pyridin-4-yl-1-(2,3,3-trimethylbutan-2-yl)guanidine;hydrate
CID 57352459
2-cyano-1-(1-phenylethyl)-1-quinolin-5-ylguanidine
CID 154809559
2-(3-phenylmethoxybutan-2-yl)guanidine;sulfuric acid
CID 70609834
1-phenylmethoxydecan-1-ol
CID 152749890
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485
benzyl 2-hydroxydecanoate
CID 139390218
2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine
CID 89051828

Frequently Asked Questions

What is the IUPAC name of 2-cyano-1-(8-phenylmethoxy-8-sulfamoyloctan-2-yl)-1-pyridin-4-ylguanidine?
The IUPAC name of 2-cyano-1-(8-phenylmethoxy-8-sulfamoyloctan-2-yl)-1-pyridin-4-ylguanidine (CID 91448499) is 2-cyano-1-(8-phenylmethoxy-8-sulfamoyloctan-2-yl)-1-pyridin-4-ylguanidine.
What is the SMILES notation for 2-cyano-1-(8-phenylmethoxy-8-sulfamoyloctan-2-yl)-1-pyridin-4-ylguanidine?
The canonical SMILES for 2-cyano-1-(8-phenylmethoxy-8-sulfamoyloctan-2-yl)-1-pyridin-4-ylguanidine is CC(CCCCCC(OCc1ccccc1)S(N)(=O)=O)N(/C(N)=N/C#N)c1ccncc1.
What is the InChIKey of 2-cyano-1-(8-phenylmethoxy-8-sulfamoyloctan-2-yl)-1-pyridin-4-ylguanidine?
The InChIKey is WGHPTTBKHILMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3S/c1-18(28(22(24)27-17-23)20-12-14-26-15-13-20)8-4-2-7-11-21(32(25,29)30)31-16-19-9-5-3-6-10-19/h3,5-6,9-10,12-15,18,21H,2,4,7-8,11,16H2,1H3,(H2,24,27)(H2,25,29,30).
What are the key properties of 2-cyano-1-(8-phenylmethoxy-8-sulfamoyloctan-2-yl)-1-pyridin-4-ylguanidine?
2-cyano-1-(8-phenylmethoxy-8-sulfamoyloctan-2-yl)-1-pyridin-4-ylguanidine has a molecular weight of 458.59 g/mol, XLogP of 2.85, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-(8-phenylmethoxy-8-sulfamoyloctan-2-yl)-1-pyridin-4-ylguanidine is sourced from PubChem (CID 91448499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).