2-[3-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl-(2-chlorophenyl)sulfonylcarbamic acid

C25H20Cl2F3N3O4S — CID 68854531

IUPAC2-[3-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl-(2-chlorophenyl)sulfonylcarbamic acid
SMILESCCc1nc2cc(C(F)(F)F)c(Cl)cc2n1-c1cccc(CCN(C(=O)O)S(=O)(=O)c2ccccc2Cl)c1
InChIInChI=1S/C25H20Cl2F3N3O4S/c1-2-23-31-20-13-17(25(28,29)30)19(27)14-21(20)33(23)16-7-5-6-15(12-16)10-11-32(24(34)35)38(36,37)22-9-4-3-8-18(22)26/h3-9,12-14H,2,10-11H2,1H3,(H,34,35)
InChIKeyJTBRCEJBKKAAKY-UHFFFAOYSA-N
MW586.42 g/mol
LogP6.82
Rot. Bonds7

About 2-[3-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl-(2-chlorophenyl)sulfonylcarbamic acid

2-[3-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl-(2-chlorophenyl)sulfonylcarbamic acid (PubChem CID 68854531) has the molecular formula C25H20Cl2F3N3O4S and a molecular weight of 586.42 g/mol. Its IUPAC name is 2-[3-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl-(2-chlorophenyl)sulfonylcarbamic acid.

Molecular Properties

Compound Name2-[3-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl-(2-chlorophenyl)sulfonylcarbamic acid
PubChem CID68854531
Molecular FormulaC25H20Cl2F3N3O4S
Molecular Weight586.42 g/mol
Exact Mass585.05
IUPAC Name2-[3-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl-(2-chlorophenyl)sulfonylcarbamic acid
SMILESCCc1nc2cc(C(F)(F)F)c(Cl)cc2n1-c1cccc(CCN(C(=O)O)S(=O)(=O)c2ccccc2Cl)c1
InChIInChI=1S/C25H20Cl2F3N3O4S/c1-2-23-31-20-13-17(25(28,29)30)19(27)14-21(20)33(23)16-7-5-6-15(12-16)10-11-32(24(34)35)38(36,37)22-9-4-3-8-18(22)26/h3-9,12-14H,2,10-11H2,1H3,(H,34,35)
InChIKeyJTBRCEJBKKAAKY-UHFFFAOYSA-N
XLogP6.82
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.42
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl-(2-chlorophenyl)sulfonylcarbamic acid?
The IUPAC name of 2-[3-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl-(2-chlorophenyl)sulfonylcarbamic acid (CID 68854531) is 2-[3-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl-(2-chlorophenyl)sulfonylcarbamic acid.
What is the SMILES notation for 2-[3-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl-(2-chlorophenyl)sulfonylcarbamic acid?
The canonical SMILES for 2-[3-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl-(2-chlorophenyl)sulfonylcarbamic acid is CCc1nc2cc(C(F)(F)F)c(Cl)cc2n1-c1cccc(CCN(C(=O)O)S(=O)(=O)c2ccccc2Cl)c1.
What is the InChIKey of 2-[3-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl-(2-chlorophenyl)sulfonylcarbamic acid?
The InChIKey is JTBRCEJBKKAAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F3N3O4S/c1-2-23-31-20-13-17(25(28,29)30)19(27)14-21(20)33(23)16-7-5-6-15(12-16)10-11-32(24(34)35)38(36,37)22-9-4-3-8-18(22)26/h3-9,12-14H,2,10-11H2,1H3,(H,34,35).
What are the key properties of 2-[3-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl-(2-chlorophenyl)sulfonylcarbamic acid?
2-[3-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl-(2-chlorophenyl)sulfonylcarbamic acid has a molecular weight of 586.42 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl-(2-chlorophenyl)sulfonylcarbamic acid is sourced from PubChem (CID 68854531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).