1-(4-chlorophenyl)sulfonyl-2-(2H-thiopyran-6-ylmethyl)guanidine

C13H14ClN3O2S2 — CID 91088296

IUPAC1-(4-chlorophenyl)sulfonyl-2-(2H-thiopyran-6-ylmethyl)guanidine
SMILESN/C(=N\CC1=CC=CCS1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3O2S2/c14-10-4-6-12(7-5-10)21(18,19)17-13(15)16-9-11-3-1-2-8-20-11/h1-7H,8-9H2,(H3,15,16,17)
InChIKeyVAEVGQCRPZBZDF-UHFFFAOYSA-N
MW343.86 g/mol
LogP2.12
Rot. Bonds4

About 1-(4-chlorophenyl)sulfonyl-2-(2H-thiopyran-6-ylmethyl)guanidine

1-(4-chlorophenyl)sulfonyl-2-(2H-thiopyran-6-ylmethyl)guanidine (PubChem CID 91088296) has the molecular formula C13H14ClN3O2S2 and a molecular weight of 343.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-2-(2H-thiopyran-6-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-2-(2H-thiopyran-6-ylmethyl)guanidine
PubChem CID91088296
Molecular FormulaC13H14ClN3O2S2
Molecular Weight343.86 g/mol
Exact Mass343.02
IUPAC Name1-(4-chlorophenyl)sulfonyl-2-(2H-thiopyran-6-ylmethyl)guanidine
SMILESN/C(=N\CC1=CC=CCS1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3O2S2/c14-10-4-6-12(7-5-10)21(18,19)17-13(15)16-9-11-3-1-2-8-20-11/h1-7H,8-9H2,(H3,15,16,17)
InChIKeyVAEVGQCRPZBZDF-UHFFFAOYSA-N
XLogP2.12
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 52.12
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-(benzenesulfonyl)-2-[[3,4-bis(4-chlorophenyl)phenyl]methyl]guanidine
CID 142418354
2-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)sulfonylguanidine
CID 7197410
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylguanidine
CID 134227830
1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine
CID 137313426
2-amino-N-(4-chlorophenyl)sulfonylacetamide
CID 23501070
1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]guanidine
CID 134228127
N-(4-chlorophenyl)sulfonylacetamide
CID 139084564
4-chloro-N-(3-hydroxypropyl)benzenesulfonamide
CID 5127490
1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine
CID 134227610
N-(2-amino-2-methylpropyl)-4-chlorobenzenesulfonamide;hydrochloride
CID 119988011
ethane;1-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)guanidine
CID 142134361
4-(4-chlorophenyl)-N'-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111046455

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-2-(2H-thiopyran-6-ylmethyl)guanidine?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-2-(2H-thiopyran-6-ylmethyl)guanidine (CID 91088296) is 1-(4-chlorophenyl)sulfonyl-2-(2H-thiopyran-6-ylmethyl)guanidine.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-2-(2H-thiopyran-6-ylmethyl)guanidine?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-2-(2H-thiopyran-6-ylmethyl)guanidine is N/C(=N\CC1=CC=CCS1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-2-(2H-thiopyran-6-ylmethyl)guanidine?
The InChIKey is VAEVGQCRPZBZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S2/c14-10-4-6-12(7-5-10)21(18,19)17-13(15)16-9-11-3-1-2-8-20-11/h1-7H,8-9H2,(H3,15,16,17).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-2-(2H-thiopyran-6-ylmethyl)guanidine?
1-(4-chlorophenyl)sulfonyl-2-(2H-thiopyran-6-ylmethyl)guanidine has a molecular weight of 343.86 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-2-(2H-thiopyran-6-ylmethyl)guanidine is sourced from PubChem (CID 91088296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).