4-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-(trifluoromethyl)benzenesulfonamide

C18H19F3N4O2S — CID 133346742

IUPAC4-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-(trifluoromethyl)benzenesulfonamide
SMILESCn1c(CCCNc2ccc(S(N)(=O)=O)cc2C(F)(F)F)nc2ccccc21
InChIInChI=1S/C18H19F3N4O2S/c1-25-16-6-3-2-5-15(16)24-17(25)7-4-10-23-14-9-8-12(28(22,26)27)11-13(14)18(19,20)21/h2-3,5-6,8-9,11,23H,4,7,10H2,1H3,(H2,22,26,27)
InChIKeyHJBQFCBWADWFOA-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.28
Rot. Bonds6

About 4-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-(trifluoromethyl)benzenesulfonamide

4-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 133346742) has the molecular formula C18H19F3N4O2S and a molecular weight of 412.44 g/mol. Its IUPAC name is 4-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID133346742
Molecular FormulaC18H19F3N4O2S
Molecular Weight412.44 g/mol
Exact Mass412.12
IUPAC Name4-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-(trifluoromethyl)benzenesulfonamide
SMILESCn1c(CCCNc2ccc(S(N)(=O)=O)cc2C(F)(F)F)nc2ccccc21
InChIInChI=1S/C18H19F3N4O2S/c1-25-16-6-3-2-5-15(16)24-17(25)7-4-10-23-14-9-8-12(28(22,26)27)11-13(14)18(19,20)21/h2-3,5-6,8-9,11,23H,4,7,10H2,1H3,(H2,22,26,27)
InChIKeyHJBQFCBWADWFOA-UHFFFAOYSA-N
XLogP3.28
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1-methylbenzimidazol-2-yl)propyl]pyrimidin-2-amine
CID 71983544
4,6-dimethyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]pyrimidin-2-amine
CID 133346658
4-[3-(1-methylbenzimidazol-2-yl)propylamino]quinoline-2-carbonitrile
CID 133346689
1-methyl-2-[4-(1-methylbenzimidazol-2-yl)butyl]benzimidazole
CID 171320881
3-chloro-N-[3-(1-methylbenzimidazol-2-yl)propyl]pyridin-4-amine
CID 133346675
N'-[3-(1-methylbenzimidazol-2-yl)propyl]butane-1,4-diamine
CID 83962059
N-[3-(1-methylbenzimidazol-2-yl)propyl]pyrrolidine-1-sulfonamide
CID 122563972
6-ethyl-2-methyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]pyrimidin-4-amine
CID 133461518
2-(4-chlorobutyl)-1-methylbenzimidazole
CID 43142612
4-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylamino]-3-(trifluoromethyl)benzenesulfonamide
CID 133316807
4-[3-(1-methylbenzimidazol-2-yl)propylamino]butan-1-ol
CID 83962016
6-[3-(1-methylbenzimidazol-2-yl)propylamino]pyridine-2-carbonitrile
CID 122132143

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-(trifluoromethyl)benzenesulfonamide (CID 133346742) is 4-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-(trifluoromethyl)benzenesulfonamide is Cn1c(CCCNc2ccc(S(N)(=O)=O)cc2C(F)(F)F)nc2ccccc21.
What is the InChIKey of 4-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HJBQFCBWADWFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2S/c1-25-16-6-3-2-5-15(16)24-17(25)7-4-10-23-14-9-8-12(28(22,26)27)11-13(14)18(19,20)21/h2-3,5-6,8-9,11,23H,4,7,10H2,1H3,(H2,22,26,27).
What are the key properties of 4-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-(trifluoromethyl)benzenesulfonamide?
4-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 412.44 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 133346742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).