ethane;1-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)guanidine

C20H34N4O2S — CID 142134361

IUPACethane;1-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)guanidine
SMILESCC.CC.CC.Cc1ccc(S(=O)(=O)N/C(N)=N/Cc2ccccn2)cc1
InChIInChI=1S/C14H16N4O2S.3C2H6/c1-11-5-7-13(8-6-11)21(19,20)18-14(15)17-10-12-4-2-3-9-16-12;3*1-2/h2-9H,10H2,1H3,(H3,15,17,18);3*1-2H3
InChIKeyXKZQISDSBIGGQZ-UHFFFAOYSA-N
MW394.59 g/mol
LogP4.26
Rot. Bonds4

About ethane;1-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)guanidine

ethane;1-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)guanidine (PubChem CID 142134361) has the molecular formula C20H34N4O2S and a molecular weight of 394.59 g/mol. Its IUPAC name is ethane;1-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Nameethane;1-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)guanidine
PubChem CID142134361
Molecular FormulaC20H34N4O2S
Molecular Weight394.59 g/mol
Exact Mass394.24
IUPAC Nameethane;1-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)guanidine
SMILESCC.CC.CC.Cc1ccc(S(=O)(=O)N/C(N)=N/Cc2ccccn2)cc1
InChIInChI=1S/C14H16N4O2S.3C2H6/c1-11-5-7-13(8-6-11)21(19,20)18-14(15)17-10-12-4-2-3-9-16-12;3*1-2/h2-9H,10H2,1H3,(H3,15,17,18);3*1-2H3
InChIKeyXKZQISDSBIGGQZ-UHFFFAOYSA-N
XLogP4.26
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967983
4-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 731623
1-amino-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 86736541
2-(benzenesulfonamido)-3-methyl-N'-(pyridin-2-ylmethyl)butanimidamide
CID 90831382
2-(pyridin-2-ylmethyl)guanidine;sulfuric acid
CID 13371455
ethyl N-(4-methylbenzoyl)-N'-(pyridin-2-ylmethyl)carbamimidate
CID 7306857
1-phenyl-2-(pyridin-2-ylmethyl)guanidine
CID 62072214
1-(2-methylpropyl)-2-(pyridin-2-ylmethyl)guanidine
CID 62362398
1-butyl-2-(pyridin-2-ylmethyl)guanidine
CID 111023231
1-(2-methylpropyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110912092
pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 43008735
1-butyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111023230

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of ethane;1-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)guanidine (CID 142134361) is ethane;1-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for ethane;1-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for ethane;1-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)guanidine is CC.CC.CC.Cc1ccc(S(=O)(=O)N/C(N)=N/Cc2ccccn2)cc1.
What is the InChIKey of ethane;1-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)guanidine?
The InChIKey is XKZQISDSBIGGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S.3C2H6/c1-11-5-7-13(8-6-11)21(19,20)18-14(15)17-10-12-4-2-3-9-16-12;3*1-2/h2-9H,10H2,1H3,(H3,15,17,18);3*1-2H3.
What are the key properties of ethane;1-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)guanidine?
ethane;1-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)guanidine has a molecular weight of 394.59 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 142134361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).