1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylguanidine

C20H20ClN5O2S — CID 4004216

IUPAC1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylguanidine
SMILESCc1ccc(S(=O)(=O)N(C(N)=Nc2nc(C)cc(C)n2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H20ClN5O2S/c1-13-4-10-18(11-5-13)29(27,28)26(17-8-6-16(21)7-9-17)19(22)25-20-23-14(2)12-15(3)24-20/h4-12H,1-3H3,(H2,22,23,24,25)
InChIKeyWRFFRVXFYKTMRV-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.90
Rot. Bonds4

About 1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylguanidine

1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylguanidine (PubChem CID 4004216) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylguanidine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylguanidine
PubChem CID4004216
Molecular FormulaC20H20ClN5O2S
Molecular Weight429.93 g/mol
Exact Mass429.10
IUPAC Name1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylguanidine
SMILESCc1ccc(S(=O)(=O)N(C(N)=Nc2nc(C)cc(C)n2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H20ClN5O2S/c1-13-4-10-18(11-5-13)29(27,28)26(17-8-6-16(21)7-9-17)19(22)25-20-23-14(2)12-15(3)24-20/h4-12H,1-3H3,(H2,22,23,24,25)
InChIKeyWRFFRVXFYKTMRV-UHFFFAOYSA-N
XLogP3.90
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.90
H-Bond Donors ≤ 51
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-(4,6-dimethylpyrimidin-2-yl)-1-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylguanidine
CID 16682399
N'-(4-chlorophenyl)-N-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonylethanimidamide
CID 14640908
4-chloro-N-hydroxy-N-(4-methylphenyl)benzenesulfonamide
CID 2313101
N-[4-[(2,5-dimethoxyphenyl)-[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]sulfamoyl]phenyl]acetamide
CID 2901352
1-[4-[[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-1-(4-methylphenyl)sulfonylurea
CID 21226368
1-[4-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea
CID 19389530
N-[(4-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 3959248
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-4-methylbenzamide
CID 19210994
N-(4-chlorophenyl)sulfonyl-N-(3-methylphenyl)acetamide
CID 872481
N-(4-chlorophenyl)-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51345333
2-(2-tert-butyl-4-methylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)acetamide
CID 19217723
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)acetamide
CID 19217451

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylguanidine?
The IUPAC name of 1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylguanidine (CID 4004216) is 1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylguanidine.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylguanidine?
The canonical SMILES for 1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylguanidine is Cc1ccc(S(=O)(=O)N(C(N)=Nc2nc(C)cc(C)n2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylguanidine?
The InChIKey is WRFFRVXFYKTMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2S/c1-13-4-10-18(11-5-13)29(27,28)26(17-8-6-16(21)7-9-17)19(22)25-20-23-14(2)12-15(3)24-20/h4-12H,1-3H3,(H2,22,23,24,25).
What are the key properties of 1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylguanidine?
1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylguanidine has a molecular weight of 429.93 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylguanidine is sourced from PubChem (CID 4004216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).