2-[2-(4-chlorophenyl)sulfonylethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine

C18H20ClN3O3S — CID 119140818

IUPAC2-[2-(4-chlorophenyl)sulfonylethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
SMILESN/C(=N\CCS(=O)(=O)c1ccc(Cl)cc1)NC1CCOc2ccccc21
InChIInChI=1S/C18H20ClN3O3S/c19-13-5-7-14(8-6-13)26(23,24)12-10-21-18(20)22-16-9-11-25-17-4-2-1-3-15(16)17/h1-8,16H,9-12H2,(H3,20,21,22)
InChIKeyRNVFMLZDGXSXEN-UHFFFAOYSA-N
MW393.90 g/mol
LogP2.54
Rot. Bonds5

About 2-[2-(4-chlorophenyl)sulfonylethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine

2-[2-(4-chlorophenyl)sulfonylethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine (PubChem CID 119140818) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfonylethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfonylethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
PubChem CID119140818
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name2-[2-(4-chlorophenyl)sulfonylethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
SMILESN/C(=N\CCS(=O)(=O)c1ccc(Cl)cc1)NC1CCOc2ccccc21
InChIInChI=1S/C18H20ClN3O3S/c19-13-5-7-14(8-6-13)26(23,24)12-10-21-18(20)22-16-9-11-25-17-4-2-1-3-15(16)17/h1-8,16H,9-12H2,(H3,20,21,22)
InChIKeyRNVFMLZDGXSXEN-UHFFFAOYSA-N
XLogP2.54
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 52.54
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-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)sulfonylethyl]guanidine;hydroiodide
CID 119164658
3-(4-chlorophenyl)sulfonyl-N-(3,4-dihydro-2H-chromen-4-yl)propanamide
CID 18193013
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111599305
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111598925
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 119140657
2-(2-chloroprop-2-enyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119147890
2-[2-(2,5-difluorophenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600914
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-nitrophenyl)ethyl]guanidine
CID 119140918
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 119140662

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine (CID 119140818) is 2-[2-(4-chlorophenyl)sulfonylethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfonylethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfonylethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine is N/C(=N\CCS(=O)(=O)c1ccc(Cl)cc1)NC1CCOc2ccccc21.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfonylethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The InChIKey is RNVFMLZDGXSXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c19-13-5-7-14(8-6-13)26(23,24)12-10-21-18(20)22-16-9-11-25-17-4-2-1-3-15(16)17/h1-8,16H,9-12H2,(H3,20,21,22).
What are the key properties of 2-[2-(4-chlorophenyl)sulfonylethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
2-[2-(4-chlorophenyl)sulfonylethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine has a molecular weight of 393.90 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfonylethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine is sourced from PubChem (CID 119140818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).