3-amino-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-4-fluorobenzenesulfonamide

C18H18F4N4O2S — CID 89272255

IUPAC3-amino-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-4-fluorobenzenesulfonamide
SMILESCCn1c([C@@H](C)NS(=O)(=O)c2ccc(F)c(N)c2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H18F4N4O2S/c1-3-26-16-8-11(18(20,21)22)4-7-15(16)24-17(26)10(2)25-29(27,28)12-5-6-13(19)14(23)9-12/h4-10,25H,3,23H2,1-2H3/t10-/m1/s1
InChIKeyDCCRRVMYIFIIEL-SNVBAGLBSA-N
MW430.43 g/mol
LogP3.84
Rot. Bonds5

About 3-amino-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-4-fluorobenzenesulfonamide

3-amino-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-4-fluorobenzenesulfonamide (PubChem CID 89272255) has the molecular formula C18H18F4N4O2S and a molecular weight of 430.43 g/mol. Its IUPAC name is 3-amino-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-4-fluorobenzenesulfonamide
PubChem CID89272255
Molecular FormulaC18H18F4N4O2S
Molecular Weight430.43 g/mol
Exact Mass430.11
IUPAC Name3-amino-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-4-fluorobenzenesulfonamide
SMILESCCn1c([C@@H](C)NS(=O)(=O)c2ccc(F)c(N)c2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H18F4N4O2S/c1-3-26-16-8-11(18(20,21)22)4-7-15(16)24-17(26)10(2)25-29(27,28)12-5-6-13(19)14(23)9-12/h4-10,25H,3,23H2,1-2H3/t10-/m1/s1
InChIKeyDCCRRVMYIFIIEL-SNVBAGLBSA-N
XLogP3.84
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
CID 68647024
N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-4-fluorobenzenesulfonamide
CID 59177065
3-chloro-N-[1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
CID 72535695
N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-2,6-dimethylpyridine-4-sulfonamide
CID 24985571
N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1-oxidopyridin-1-ium-4-sulfonamide
CID 59177112
5-bromo-6-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide
CID 59177139
4-chloro-N-[1-(6-chloro-1-ethylbenzimidazol-2-yl)ethyl]benzenesulfonamide
CID 59177181
methyl 5-[[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-1-methylpyrrole-2-carboxylate
CID 59177161
1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethanamine
CID 59177162
2-[1-[(4-chlorophenyl)sulfonylamino]ethyl]-3-ethylbenzimidazole-5-carboxamide
CID 68647103
4-chloro-N-[1-[6-chloro-5-(1,1-difluoroethyl)-1-ethylbenzimidazol-2-yl]ethyl]benzenesulfonamide
CID 143667876
N-[(1R)-1-[5-bromo-6-(1,1-difluoroethyl)-1-ethylbenzimidazol-2-yl]ethyl]-4-chlorobenzenesulfonamide
CID 71098176

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-amino-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-4-fluorobenzenesulfonamide (CID 89272255) is 3-amino-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-4-fluorobenzenesulfonamide is CCn1c([C@@H](C)NS(=O)(=O)c2ccc(F)c(N)c2)nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 3-amino-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is DCCRRVMYIFIIEL-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H18F4N4O2S/c1-3-26-16-8-11(18(20,21)22)4-7-15(16)24-17(26)10(2)25-29(27,28)12-5-6-13(19)14(23)9-12/h4-10,25H,3,23H2,1-2H3/t10-/m1/s1.
What are the key properties of 3-amino-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-4-fluorobenzenesulfonamide?
3-amino-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-4-fluorobenzenesulfonamide has a molecular weight of 430.43 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 89272255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).