2-(2,5-dichlorophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-phenylguanidine

C19H17Cl2N5O2S — CID 54189440

IUPAC2-(2,5-dichlorophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-phenylguanidine
SMILESCc1cc(C)nc(NC(=NS(=O)(=O)c2cc(Cl)ccc2Cl)Nc2ccccc2)n1
InChIInChI=1S/C19H17Cl2N5O2S/c1-12-10-13(2)23-18(22-12)25-19(24-15-6-4-3-5-7-15)26-29(27,28)17-11-14(20)8-9-16(17)21/h3-11H,1-2H3,(H2,22,23,24,25,26)
InChIKeyPHLPRQOFVCEOJP-UHFFFAOYSA-N
MW450.35 g/mol
LogP4.67
Rot. Bonds4

About 2-(2,5-dichlorophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-phenylguanidine

2-(2,5-dichlorophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-phenylguanidine (PubChem CID 54189440) has the molecular formula C19H17Cl2N5O2S and a molecular weight of 450.35 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-phenylguanidine.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-phenylguanidine
PubChem CID54189440
Molecular FormulaC19H17Cl2N5O2S
Molecular Weight450.35 g/mol
Exact Mass449.05
IUPAC Name2-(2,5-dichlorophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-phenylguanidine
SMILESCc1cc(C)nc(NC(=NS(=O)(=O)c2cc(Cl)ccc2Cl)Nc2ccccc2)n1
InChIInChI=1S/C19H17Cl2N5O2S/c1-12-10-13(2)23-18(22-12)25-19(24-15-6-4-3-5-7-15)26-29(27,28)17-11-14(20)8-9-16(17)21/h3-11H,1-2H3,(H2,22,23,24,25,26)
InChIKeyPHLPRQOFVCEOJP-UHFFFAOYSA-N
XLogP4.67
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 54.67
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

2-(4-bromophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluorophenyl)guanidine
CID 17229170
methyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate
CID 54196366
2,5-dichloro-N-(4,6-dimethylpyrimidin-2-yl)benzamide
CID 670750
1-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea
CID 135643746
2,5-dichloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 1010695
1-(4-chlorophenyl)-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea
CID 17078277
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 17089266
2,5-dichloro-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 2218577
methyl 2-[[(methoxyamino)-[(4-methoxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]sulfonylbenzoate
CID 54341821
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-phenylurea
CID 17091262
2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-5-fluorobenzenesulfonamide
CID 86790541
5-amino-2-chloro-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 29301609

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-phenylguanidine?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-phenylguanidine (CID 54189440) is 2-(2,5-dichlorophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-phenylguanidine.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-phenylguanidine?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-phenylguanidine is Cc1cc(C)nc(NC(=NS(=O)(=O)c2cc(Cl)ccc2Cl)Nc2ccccc2)n1.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-phenylguanidine?
The InChIKey is PHLPRQOFVCEOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O2S/c1-12-10-13(2)23-18(22-12)25-19(24-15-6-4-3-5-7-15)26-29(27,28)17-11-14(20)8-9-16(17)21/h3-11H,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 2-(2,5-dichlorophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-phenylguanidine?
2-(2,5-dichlorophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-phenylguanidine has a molecular weight of 450.35 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-phenylguanidine is sourced from PubChem (CID 54189440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).