2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide

C17H18FN3O2S2 — CID 30798918

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(SCc2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H18FN3O2S2/c1-2-9-21-16-8-7-14(25(19,22)23)10-15(16)20-17(21)24-11-12-3-5-13(18)6-4-12/h3-8,10H,2,9,11H2,1H3,(H2,19,22,23)
InChIKeyAPFADBGQXFMQGM-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.53
Rot. Bonds6

About 2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide

2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide (PubChem CID 30798918) has the molecular formula C17H18FN3O2S2 and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
PubChem CID30798918
Molecular FormulaC17H18FN3O2S2
Molecular Weight379.48 g/mol
Exact Mass379.08
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(SCc2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H18FN3O2S2/c1-2-9-21-16-8-7-14(25(19,22)23)10-15(16)20-17(21)24-11-12-3-5-13(18)6-4-12/h3-8,10H,2,9,11H2,1H3,(H2,19,22,23)
InChIKeyAPFADBGQXFMQGM-UHFFFAOYSA-N
XLogP3.53
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide
CID 40657918
2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 16567256
2-[(1-benzylpyrazol-4-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 71907301
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 134012414
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 40685357
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16556685
2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 25406660
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 30798711
2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 16601760
1-propyl-2-(2-pyridin-2-ylethylsulfanyl)benzimidazole-5-sulfonamide
CID 41434117
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide
CID 40743311
1-propyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzimidazole-5-sulfonamide
CID 32865719

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide (CID 30798918) is 2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide is CCCn1c(SCc2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is APFADBGQXFMQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S2/c1-2-9-21-16-8-7-14(25(19,22)23)10-15(16)20-17(21)24-11-12-3-5-13(18)6-4-12/h3-8,10H,2,9,11H2,1H3,(H2,19,22,23).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 379.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 30798918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).