N-[(3-fluorophenyl)methyl]-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide

C21H25FN4O3S2 — CID 46815211

IUPACN-[(3-fluorophenyl)methyl]-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
SMILESCCCn1c(SC(C)C(=O)N(C)Cc2cccc(F)c2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H25FN4O3S2/c1-4-10-26-19-9-8-17(31(23,28)29)12-18(19)24-21(26)30-14(2)20(27)25(3)13-15-6-5-7-16(22)11-15/h5-9,11-12,14H,4,10,13H2,1-3H3,(H2,23,28,29)
InChIKeyQKKDKYIRXOEWRW-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.37
Rot. Bonds8

About N-[(3-fluorophenyl)methyl]-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide

N-[(3-fluorophenyl)methyl]-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide (PubChem CID 46815211) has the molecular formula C21H25FN4O3S2 and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
PubChem CID46815211
Molecular FormulaC21H25FN4O3S2
Molecular Weight464.59 g/mol
Exact Mass464.14
IUPAC NameN-[(3-fluorophenyl)methyl]-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
SMILESCCCn1c(SC(C)C(=O)N(C)Cc2cccc(F)c2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H25FN4O3S2/c1-4-10-26-19-9-8-17(31(23,28)29)12-18(19)24-21(26)30-14(2)20(27)25(3)13-15-6-5-7-16(22)11-15/h5-9,11-12,14H,4,10,13H2,1-3H3,(H2,23,28,29)
InChIKeyQKKDKYIRXOEWRW-UHFFFAOYSA-N
XLogP3.37
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 8521264
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 24573901
(2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide
CID 35285831
1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 40657595
(2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8521331
(2S)-N-(tert-butylcarbamoyl)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 27964378
2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 30798918
(2R)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide
CID 41142135
2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide
CID 40657918
1-butyl-N,N-dimethyl-2-[1-oxo-1-(2,4,6-trifluorophenyl)propan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 166189984
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16556685
(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8569133

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide (CID 46815211) is N-[(3-fluorophenyl)methyl]-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide is CCCn1c(SC(C)C(=O)N(C)Cc2cccc(F)c2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?
The InChIKey is QKKDKYIRXOEWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S2/c1-4-10-26-19-9-8-17(31(23,28)29)12-18(19)24-21(26)30-14(2)20(27)25(3)13-15-6-5-7-16(22)11-15/h5-9,11-12,14H,4,10,13H2,1-3H3,(H2,23,28,29).
What are the key properties of N-[(3-fluorophenyl)methyl]-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?
N-[(3-fluorophenyl)methyl]-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide has a molecular weight of 464.59 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 46815211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).