2-[6-chloro-3-(2-methylphenyl)-5-sulfamoyl-1,2-dihydrobenzimidazol-2-yl]guanidine;2-[3-(2-methylphenyl)-5-sulfamoyl-6-(trifluoromethyl)-1,2-dihydrobenzimidazol-2-yl]guanidine

C31H34ClF3N12O4S2 — CID 159174359

IUPAC2-[6-chloro-3-(2-methylphenyl)-5-sulfamoyl-1,2-dihydrobenzimidazol-2-yl]guanidine;2-[3-(2-methylphenyl)-5-sulfamoyl-6-(trifluoromethyl)-1,2-dihydrobenzimidazol-2-yl]guanidine
SMILESCc1ccccc1N1c2cc(S(N)(=O)=O)c(C(F)(F)F)cc2NC1N=C(N)N.Cc1ccccc1N1c2cc(S(N)(=O)=O)c(Cl)cc2NC1N=C(N)N
InChIInChI=1S/C16H17F3N6O2S.C15H17ClN6O2S/c1-8-4-2-3-5-11(8)25-12-7-13(28(22,26)27)9(16(17,18)19)6-10(12)23-15(25)24-14(20)21;1-8-4-2-3-5-11(8)22-12-7-13(25(19,23)24)9(16)6-10(12)20-15(22)21-14(17)18/h2-7,15,23H,1H3,(H4,20,21,24)(H2,22,26,27);2-7,15,20H,1H3,(H4,17,18,21)(H2,19,23,24)
InChIKeyKMCCCFJESZLYTC-UHFFFAOYSA-N
MW795.27 g/mol
LogP3.20
Rot. Bonds6

About 2-[6-chloro-3-(2-methylphenyl)-5-sulfamoyl-1,2-dihydrobenzimidazol-2-yl]guanidine;2-[3-(2-methylphenyl)-5-sulfamoyl-6-(trifluoromethyl)-1,2-dihydrobenzimidazol-2-yl]guanidine

2-[6-chloro-3-(2-methylphenyl)-5-sulfamoyl-1,2-dihydrobenzimidazol-2-yl]guanidine;2-[3-(2-methylphenyl)-5-sulfamoyl-6-(trifluoromethyl)-1,2-dihydrobenzimidazol-2-yl]guanidine (PubChem CID 159174359) has the molecular formula C31H34ClF3N12O4S2 and a molecular weight of 795.27 g/mol. Its IUPAC name is 2-[6-chloro-3-(2-methylphenyl)-5-sulfamoyl-1,2-dihydrobenzimidazol-2-yl]guanidine;2-[3-(2-methylphenyl)-5-sulfamoyl-6-(trifluoromethyl)-1,2-dihydrobenzimidazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[6-chloro-3-(2-methylphenyl)-5-sulfamoyl-1,2-dihydrobenzimidazol-2-yl]guanidine;2-[3-(2-methylphenyl)-5-sulfamoyl-6-(trifluoromethyl)-1,2-dihydrobenzimidazol-2-yl]guanidine
PubChem CID159174359
Molecular FormulaC31H34ClF3N12O4S2
Molecular Weight795.27 g/mol
Exact Mass794.19
IUPAC Name2-[6-chloro-3-(2-methylphenyl)-5-sulfamoyl-1,2-dihydrobenzimidazol-2-yl]guanidine;2-[3-(2-methylphenyl)-5-sulfamoyl-6-(trifluoromethyl)-1,2-dihydrobenzimidazol-2-yl]guanidine
SMILESCc1ccccc1N1c2cc(S(N)(=O)=O)c(C(F)(F)F)cc2NC1N=C(N)N.Cc1ccccc1N1c2cc(S(N)(=O)=O)c(Cl)cc2NC1N=C(N)N
InChIInChI=1S/C16H17F3N6O2S.C15H17ClN6O2S/c1-8-4-2-3-5-11(8)25-12-7-13(28(22,26)27)9(16(17,18)19)6-10(12)23-15(25)24-14(20)21;1-8-4-2-3-5-11(8)22-12-7-13(25(19,23)24)9(16)6-10(12)20-15(22)21-14(17)18/h2-7,15,23H,1H3,(H4,20,21,24)(H2,22,26,27);2-7,15,20H,1H3,(H4,17,18,21)(H2,19,23,24)
InChIKeyKMCCCFJESZLYTC-UHFFFAOYSA-N
XLogP3.20
TPSA279.66 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.27
LogP ≤ 53.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-(2-methylphenyl)-5-sulfamoyl-1,2-dihydrobenzimidazol-2-yl]guanidine;2-[3-(2-methylphenyl)-5-sulfamoyl-6-(trifluoromethyl)-1,2-dihydrobenzimidazol-2-yl]guanidine?
The IUPAC name of 2-[6-chloro-3-(2-methylphenyl)-5-sulfamoyl-1,2-dihydrobenzimidazol-2-yl]guanidine;2-[3-(2-methylphenyl)-5-sulfamoyl-6-(trifluoromethyl)-1,2-dihydrobenzimidazol-2-yl]guanidine (CID 159174359) is 2-[6-chloro-3-(2-methylphenyl)-5-sulfamoyl-1,2-dihydrobenzimidazol-2-yl]guanidine;2-[3-(2-methylphenyl)-5-sulfamoyl-6-(trifluoromethyl)-1,2-dihydrobenzimidazol-2-yl]guanidine.
What is the SMILES notation for 2-[6-chloro-3-(2-methylphenyl)-5-sulfamoyl-1,2-dihydrobenzimidazol-2-yl]guanidine;2-[3-(2-methylphenyl)-5-sulfamoyl-6-(trifluoromethyl)-1,2-dihydrobenzimidazol-2-yl]guanidine?
The canonical SMILES for 2-[6-chloro-3-(2-methylphenyl)-5-sulfamoyl-1,2-dihydrobenzimidazol-2-yl]guanidine;2-[3-(2-methylphenyl)-5-sulfamoyl-6-(trifluoromethyl)-1,2-dihydrobenzimidazol-2-yl]guanidine is Cc1ccccc1N1c2cc(S(N)(=O)=O)c(C(F)(F)F)cc2NC1N=C(N)N.Cc1ccccc1N1c2cc(S(N)(=O)=O)c(Cl)cc2NC1N=C(N)N.
What is the InChIKey of 2-[6-chloro-3-(2-methylphenyl)-5-sulfamoyl-1,2-dihydrobenzimidazol-2-yl]guanidine;2-[3-(2-methylphenyl)-5-sulfamoyl-6-(trifluoromethyl)-1,2-dihydrobenzimidazol-2-yl]guanidine?
The InChIKey is KMCCCFJESZLYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6O2S.C15H17ClN6O2S/c1-8-4-2-3-5-11(8)25-12-7-13(28(22,26)27)9(16(17,18)19)6-10(12)23-15(25)24-14(20)21;1-8-4-2-3-5-11(8)22-12-7-13(25(19,23)24)9(16)6-10(12)20-15(22)21-14(17)18/h2-7,15,23H,1H3,(H4,20,21,24)(H2,22,26,27);2-7,15,20H,1H3,(H4,17,18,21)(H2,19,23,24).
What are the key properties of 2-[6-chloro-3-(2-methylphenyl)-5-sulfamoyl-1,2-dihydrobenzimidazol-2-yl]guanidine;2-[3-(2-methylphenyl)-5-sulfamoyl-6-(trifluoromethyl)-1,2-dihydrobenzimidazol-2-yl]guanidine?
2-[6-chloro-3-(2-methylphenyl)-5-sulfamoyl-1,2-dihydrobenzimidazol-2-yl]guanidine;2-[3-(2-methylphenyl)-5-sulfamoyl-6-(trifluoromethyl)-1,2-dihydrobenzimidazol-2-yl]guanidine has a molecular weight of 795.27 g/mol, XLogP of 3.20, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-(2-methylphenyl)-5-sulfamoyl-1,2-dihydrobenzimidazol-2-yl]guanidine;2-[3-(2-methylphenyl)-5-sulfamoyl-6-(trifluoromethyl)-1,2-dihydrobenzimidazol-2-yl]guanidine is sourced from PubChem (CID 159174359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).