2-[[4-(4-chlorophenyl)-3-(4-methoxyphenyl)phenyl]methyl]-1-thiophen-2-ylsulfonylguanidine

C25H22ClN3O3S2 — CID 142418362

IUPAC2-[[4-(4-chlorophenyl)-3-(4-methoxyphenyl)phenyl]methyl]-1-thiophen-2-ylsulfonylguanidine
SMILESCOc1ccc(-c2cc(C/N=C(\N)NS(=O)(=O)c3cccs3)ccc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H22ClN3O3S2/c1-32-21-11-7-19(8-12-21)23-15-17(4-13-22(23)18-5-9-20(26)10-6-18)16-28-25(27)29-34(30,31)24-3-2-14-33-24/h2-15H,16H2,1H3,(H3,27,28,29)
InChIKeyKIEYMMYVIJGNFG-UHFFFAOYSA-N
MW512.06 g/mol
LogP5.54
Rot. Bonds7

About 2-[[4-(4-chlorophenyl)-3-(4-methoxyphenyl)phenyl]methyl]-1-thiophen-2-ylsulfonylguanidine

2-[[4-(4-chlorophenyl)-3-(4-methoxyphenyl)phenyl]methyl]-1-thiophen-2-ylsulfonylguanidine (PubChem CID 142418362) has the molecular formula C25H22ClN3O3S2 and a molecular weight of 512.06 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-3-(4-methoxyphenyl)phenyl]methyl]-1-thiophen-2-ylsulfonylguanidine.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-3-(4-methoxyphenyl)phenyl]methyl]-1-thiophen-2-ylsulfonylguanidine
PubChem CID142418362
Molecular FormulaC25H22ClN3O3S2
Molecular Weight512.06 g/mol
Exact Mass511.08
IUPAC Name2-[[4-(4-chlorophenyl)-3-(4-methoxyphenyl)phenyl]methyl]-1-thiophen-2-ylsulfonylguanidine
SMILESCOc1ccc(-c2cc(C/N=C(\N)NS(=O)(=O)c3cccs3)ccc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H22ClN3O3S2/c1-32-21-11-7-19(8-12-21)23-15-17(4-13-22(23)18-5-9-20(26)10-6-18)16-28-25(27)29-34(30,31)24-3-2-14-33-24/h2-15H,16H2,1H3,(H3,27,28,29)
InChIKeyKIEYMMYVIJGNFG-UHFFFAOYSA-N
XLogP5.54
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.06
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[4,5-bis(4-chlorophenyl)-2-pyridinyl]methyl]-1-thiophen-2-ylsulfonylguanidine
CID 134227739
1-(benzenesulfonyl)-2-[[3,4-bis(4-chlorophenyl)phenyl]methyl]guanidine
CID 142418354
1-(benzenesulfonyl)-2-[[3-fluoro-4-iodo-5-(4-methoxyphenyl)phenyl]methyl]guanidine
CID 142418383
1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine
CID 134227610
1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine
CID 137313426
2-[(6-methoxynaphthalen-2-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111039079
N-[3-(4-methoxyphenyl)propyl]thiophene-2-sulfonamide
CID 47330584
1-(4-methoxyphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111059365
thiophen-2-ylsulfonylurea;urea
CID 19065180
N-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide
CID 110402463
2-[[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 110062228
N-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]thiophene-2-sulfonamide
CID 110321684

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-3-(4-methoxyphenyl)phenyl]methyl]-1-thiophen-2-ylsulfonylguanidine?
The IUPAC name of 2-[[4-(4-chlorophenyl)-3-(4-methoxyphenyl)phenyl]methyl]-1-thiophen-2-ylsulfonylguanidine (CID 142418362) is 2-[[4-(4-chlorophenyl)-3-(4-methoxyphenyl)phenyl]methyl]-1-thiophen-2-ylsulfonylguanidine.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-3-(4-methoxyphenyl)phenyl]methyl]-1-thiophen-2-ylsulfonylguanidine?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-3-(4-methoxyphenyl)phenyl]methyl]-1-thiophen-2-ylsulfonylguanidine is COc1ccc(-c2cc(C/N=C(\N)NS(=O)(=O)c3cccs3)ccc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-3-(4-methoxyphenyl)phenyl]methyl]-1-thiophen-2-ylsulfonylguanidine?
The InChIKey is KIEYMMYVIJGNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3S2/c1-32-21-11-7-19(8-12-21)23-15-17(4-13-22(23)18-5-9-20(26)10-6-18)16-28-25(27)29-34(30,31)24-3-2-14-33-24/h2-15H,16H2,1H3,(H3,27,28,29).
What are the key properties of 2-[[4-(4-chlorophenyl)-3-(4-methoxyphenyl)phenyl]methyl]-1-thiophen-2-ylsulfonylguanidine?
2-[[4-(4-chlorophenyl)-3-(4-methoxyphenyl)phenyl]methyl]-1-thiophen-2-ylsulfonylguanidine has a molecular weight of 512.06 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-3-(4-methoxyphenyl)phenyl]methyl]-1-thiophen-2-ylsulfonylguanidine is sourced from PubChem (CID 142418362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).