1-(7-chloro-1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-2-methylguanidine;4-methylbenzenesulfonic acid

C24H23Cl2N3O5S — CID 161068818

IUPAC1-(7-chloro-1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-2-methylguanidine;4-methylbenzenesulfonic acid
SMILESC/N=C(\N)N(c1cc2cccc(Cl)c2o1)c1cc(Cl)ccc1OC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H15Cl2N3O2.C7H8O3S/c1-21-17(20)22(13-9-11(18)6-7-14(13)23-2)15-8-10-4-3-5-12(19)16(10)24-15;1-6-2-4-7(5-3-6)11(8,9)10/h3-9H,1-2H3,(H2,20,21);2-5H,1H3,(H,8,9,10)
InChIKeyCGRCJPXBTJTHBM-UHFFFAOYSA-N
MW536.44 g/mol
LogP6.07
Rot. Bonds4

About 1-(7-chloro-1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-2-methylguanidine;4-methylbenzenesulfonic acid

1-(7-chloro-1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-2-methylguanidine;4-methylbenzenesulfonic acid (PubChem CID 161068818) has the molecular formula C24H23Cl2N3O5S and a molecular weight of 536.44 g/mol. Its IUPAC name is 1-(7-chloro-1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-2-methylguanidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-(7-chloro-1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-2-methylguanidine;4-methylbenzenesulfonic acid
PubChem CID161068818
Molecular FormulaC24H23Cl2N3O5S
Molecular Weight536.44 g/mol
Exact Mass535.07
IUPAC Name1-(7-chloro-1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-2-methylguanidine;4-methylbenzenesulfonic acid
SMILESC/N=C(\N)N(c1cc2cccc(Cl)c2o1)c1cc(Cl)ccc1OC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H15Cl2N3O2.C7H8O3S/c1-21-17(20)22(13-9-11(18)6-7-14(13)23-2)15-8-10-4-3-5-12(19)16(10)24-15;1-6-2-4-7(5-3-6)11(8,9)10/h3-9H,1-2H3,(H2,20,21);2-5H,1H3,(H,8,9,10)
InChIKeyCGRCJPXBTJTHBM-UHFFFAOYSA-N
XLogP6.07
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.44
LogP ≤ 56.07
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(7-chloro-1-benzofuran-2-yl)-(5-chloro-2-methoxyphenyl)methanone
CID 115810745
N-(3-chloro-4-methylphenyl)-8-methoxy-3-(4-methylphenyl)sulfonylchromen-2-imine
CID 2134385
(7-chloro-1-benzofuran-2-yl)-(4-chloro-2-methoxyphenyl)methanone
CID 115810736
N-(3,4-dimethoxyphenyl)-8-methoxy-3-(4-methylphenyl)sulfonylchromen-2-imine
CID 2134853
2-[(E)-(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 135573350
6-chloro-N-(3-chloro-4-methoxyphenyl)-3-(4-methylphenyl)sulfonylchromen-2-imine
CID 46255995
1-(3-chlorophenyl)-3-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]urea
CID 17052588
N-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzenesulfonamide
CID 46021917
8-chloro-N-(5-chloro-2-methoxyphenyl)-2-oxochromene-3-carboxamide
CID 100794843
1-(4-chlorophenyl)sulfonyl-N-[5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]piperidine-4-carboxamide
CID 40956969
2,5-dichloro-N-(2-methoxy-5-methylphenyl)-N-methylbenzenesulfonamide
CID 100507646
N-(5-chloro-2-methoxyphenyl)-N-[(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 98054106

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-2-methylguanidine;4-methylbenzenesulfonic acid?
The IUPAC name of 1-(7-chloro-1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-2-methylguanidine;4-methylbenzenesulfonic acid (CID 161068818) is 1-(7-chloro-1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-2-methylguanidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-(7-chloro-1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-2-methylguanidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-(7-chloro-1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-2-methylguanidine;4-methylbenzenesulfonic acid is C/N=C(\N)N(c1cc2cccc(Cl)c2o1)c1cc(Cl)ccc1OC.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1-(7-chloro-1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-2-methylguanidine;4-methylbenzenesulfonic acid?
The InChIKey is CGRCJPXBTJTHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O2.C7H8O3S/c1-21-17(20)22(13-9-11(18)6-7-14(13)23-2)15-8-10-4-3-5-12(19)16(10)24-15;1-6-2-4-7(5-3-6)11(8,9)10/h3-9H,1-2H3,(H2,20,21);2-5H,1H3,(H,8,9,10).
What are the key properties of 1-(7-chloro-1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-2-methylguanidine;4-methylbenzenesulfonic acid?
1-(7-chloro-1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-2-methylguanidine;4-methylbenzenesulfonic acid has a molecular weight of 536.44 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-2-methylguanidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 161068818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).