4-amino-N-[1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide

C18H19F3N4O2S — CID 68647024

IUPAC4-amino-N-[1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
SMILESCCn1c(C(C)NS(=O)(=O)c2ccc(N)cc2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H19F3N4O2S/c1-3-25-16-10-12(18(19,20)21)4-9-15(16)23-17(25)11(2)24-28(26,27)14-7-5-13(22)6-8-14/h4-11,24H,3,22H2,1-2H3
InChIKeyJWOUKTNTLUPJFT-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.70
Rot. Bonds5

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

4-amino-N-[1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide (PubChem CID 68647024) has the molecular formula C18H19F3N4O2S and a molecular weight of 412.44 g/mol. Its IUPAC name is 4-amino-N-[1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
PubChem CID68647024
Molecular FormulaC18H19F3N4O2S
Molecular Weight412.44 g/mol
Exact Mass412.12
IUPAC Name4-amino-N-[1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
SMILESCCn1c(C(C)NS(=O)(=O)c2ccc(N)cc2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H19F3N4O2S/c1-3-25-16-10-12(18(19,20)21)4-9-15(16)23-17(25)11(2)24-28(26,27)14-7-5-13(22)6-8-14/h4-11,24H,3,22H2,1-2H3
InChIKeyJWOUKTNTLUPJFT-UHFFFAOYSA-N
XLogP3.70
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.70
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

N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-4-fluorobenzenesulfonamide
CID 59177065
3-amino-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-4-fluorobenzenesulfonamide
CID 89272255
N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1-oxidopyridin-1-ium-4-sulfonamide
CID 59177112
N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-2,6-dimethylpyridine-4-sulfonamide
CID 24985571
3-chloro-N-[1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
CID 72535695
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
4-amino-N-[(1R)-1-(6-cyclopropyl-1-ethylimidazo[4,5-c]pyridin-2-yl)ethyl]benzenesulfonamide
CID 89272257
1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethanamine
CID 59177162
N-[1-[1-ethyl-6-(hydroxymethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
CID 68810030
4-cyano-N-[1-[1-ethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]ethyl]benzenesulfonamide
CID 68646635

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-amino-N-[1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide (CID 68647024) is 4-amino-N-[1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-[1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide is CCn1c(C(C)NS(=O)(=O)c2ccc(N)cc2)nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 4-amino-N-[1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide?
The InChIKey is JWOUKTNTLUPJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2S/c1-3-25-16-10-12(18(19,20)21)4-9-15(16)23-17(25)11(2)24-28(26,27)14-7-5-13(22)6-8-14/h4-11,24H,3,22H2,1-2H3.
What are the key properties of 4-amino-N-[1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide?
4-amino-N-[1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide has a molecular weight of 412.44 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 68647024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).