sodium;1-[2-[4-[2-ethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-1-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea;hydride

C26H28F3N4NaO3S — CID 173264713

IUPACsodium;1-[2-[4-[2-ethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-1-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea;hydride
SMILESCCC1Nc2ccc(C(F)(F)F)cc2N1c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.[H-].[Na+]
InChIInChI=1S/C26H27F3N4O3S.Na.H/c1-3-24-31-22-13-8-19(26(27,28)29)16-23(22)33(24)20-9-6-18(7-10-20)14-15-30-25(34)32-37(35,36)21-11-4-17(2)5-12-21;;/h4-13,16,24,31H,3,14-15H2,1-2H3,(H2,30,32,34);;/q;+1;-1
InChIKeyPDRKTNBPGBSBQU-UHFFFAOYSA-N
MW556.59 g/mol
LogP2.66
Rot. Bonds7

About sodium;1-[2-[4-[2-ethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-1-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea;hydride

sodium;1-[2-[4-[2-ethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-1-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea;hydride (PubChem CID 173264713) has the molecular formula C26H28F3N4NaO3S and a molecular weight of 556.59 g/mol. Its IUPAC name is sodium;1-[2-[4-[2-ethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-1-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea;hydride.

Molecular Properties

Compound Namesodium;1-[2-[4-[2-ethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-1-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea;hydride
PubChem CID173264713
Molecular FormulaC26H28F3N4NaO3S
Molecular Weight556.59 g/mol
Exact Mass556.17
IUPAC Namesodium;1-[2-[4-[2-ethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-1-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea;hydride
SMILESCCC1Nc2ccc(C(F)(F)F)cc2N1c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.[H-].[Na+]
InChIInChI=1S/C26H27F3N4O3S.Na.H/c1-3-24-31-22-13-8-19(26(27,28)29)16-23(22)33(24)20-9-6-18(7-10-20)14-15-30-25(34)32-37(35,36)21-11-4-17(2)5-12-21;;/h4-13,16,24,31H,3,14-15H2,1-2H3,(H2,30,32,34);;/q;+1;-1
InChIKeyPDRKTNBPGBSBQU-UHFFFAOYSA-N
XLogP2.66
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]ethyl]phenyl]-2-ethyl-1,2-dihydrobenzimidazol-5-yl]methanesulfinic acid
CID 174466661
CID 159827963
CID 159827963
1-[2-[4-(4-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea
CID 67245194
1-[2-[4-(5,7-dimethylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea
CID 142713680
1-(4-tert-butylphenyl)sulfonyl-3-(2-phenylethyl)urea
CID 141051809
1-(4-methylphenyl)sulfonyl-3-[2-(1-methylpyrrol-3-yl)ethyl]urea
CID 110775896
1-(4-methylphenyl)sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 26594170
1-[4-(2-aminoethyl)phenyl]sulfonyl-3-propylurea
CID 12795529
1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-(2-ethyl-5-methylphenyl)ethyl]urea
CID 174454589
zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
CID 54606239
1-[2-[4-(2-ethyl-5,7-dimethyl-4H-imidazo[4,5-c]pyridin-3-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea
CID 69084685
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide
CID 10094605

Frequently Asked Questions

What is the IUPAC name of sodium;1-[2-[4-[2-ethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-1-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea;hydride?
The IUPAC name of sodium;1-[2-[4-[2-ethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-1-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea;hydride (CID 173264713) is sodium;1-[2-[4-[2-ethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-1-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea;hydride.
What is the SMILES notation for sodium;1-[2-[4-[2-ethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-1-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea;hydride?
The canonical SMILES for sodium;1-[2-[4-[2-ethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-1-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea;hydride is CCC1Nc2ccc(C(F)(F)F)cc2N1c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.[H-].[Na+].
What is the InChIKey of sodium;1-[2-[4-[2-ethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-1-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea;hydride?
The InChIKey is PDRKTNBPGBSBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3S.Na.H/c1-3-24-31-22-13-8-19(26(27,28)29)16-23(22)33(24)20-9-6-18(7-10-20)14-15-30-25(34)32-37(35,36)21-11-4-17(2)5-12-21;;/h4-13,16,24,31H,3,14-15H2,1-2H3,(H2,30,32,34);;/q;+1;-1.
What are the key properties of sodium;1-[2-[4-[2-ethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-1-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea;hydride?
sodium;1-[2-[4-[2-ethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-1-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea;hydride has a molecular weight of 556.59 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[2-[4-[2-ethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-1-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea;hydride is sourced from PubChem (CID 173264713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).