2-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]guanidine

C18H21N3O2S — CID 11595360

IUPAC2-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]guanidine
SMILESNC(N)=NCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C18H21N3O2S/c19-18(20)21-12-14-6-4-5-13-11-16(9-10-17(13)14)24(22,23)15-7-2-1-3-8-15/h1-3,7-11,14H,4-6,12H2,(H4,19,20,21)
InChIKeyAKHFOAQLUXPFBJ-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.21
Rot. Bonds4

About 2-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]guanidine

2-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]guanidine (PubChem CID 11595360) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]guanidine
PubChem CID11595360
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name2-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]guanidine
SMILESNC(N)=NCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C18H21N3O2S/c19-18(20)21-12-14-6-4-5-13-11-16(9-10-17(13)14)24(22,23)15-7-2-1-3-8-15/h1-3,7-11,14H,4-6,12H2,(H4,19,20,21)
InChIKeyAKHFOAQLUXPFBJ-UHFFFAOYSA-N
XLogP2.21
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]guanidine?
The IUPAC name of 2-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]guanidine (CID 11595360) is 2-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]guanidine.
What is the SMILES notation for 2-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]guanidine?
The canonical SMILES for 2-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]guanidine is NC(N)=NCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21.
What is the InChIKey of 2-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]guanidine?
The InChIKey is AKHFOAQLUXPFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c19-18(20)21-12-14-6-4-5-13-11-16(9-10-17(13)14)24(22,23)15-7-2-1-3-8-15/h1-3,7-11,14H,4-6,12H2,(H4,19,20,21).
What are the key properties of 2-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]guanidine?
2-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]guanidine has a molecular weight of 343.45 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]guanidine is sourced from PubChem (CID 11595360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).