1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide

C18H18FN3O3S2 — CID 40657595

IUPAC1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCn1c(S[C@H](C)C(=O)c2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H18FN3O3S2/c1-3-22-16-9-8-14(27(20,24)25)10-15(16)21-18(22)26-11(2)17(23)12-4-6-13(19)7-5-12/h4-11H,3H2,1-2H3,(H2,20,24,25)/t11-/m1/s1
InChIKeyORKCBYNAQAEOST-LLVKDONJSA-N
MW407.49 g/mol
LogP3.21
Rot. Bonds6

About 1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide

1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide (PubChem CID 40657595) has the molecular formula C18H18FN3O3S2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
PubChem CID40657595
Molecular FormulaC18H18FN3O3S2
Molecular Weight407.49 g/mol
Exact Mass407.08
IUPAC Name1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCn1c(S[C@H](C)C(=O)c2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H18FN3O3S2/c1-3-22-16-9-8-14(27(20,24)25)10-15(16)21-18(22)26-11(2)17(23)12-4-6-13(19)7-5-12/h4-11H,3H2,1-2H3,(H2,20,24,25)/t11-/m1/s1
InChIKeyORKCBYNAQAEOST-LLVKDONJSA-N
XLogP3.21
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 42915937
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylpropanamide
CID 46624030
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16556685
(2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 40657581
ethyl 2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845773
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 41169277
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 41169274
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,6-trifluorophenyl)propan-1-one
CID 166337667
N-[(3-fluorophenyl)methyl]-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 46815211
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 46624032
methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate
CID 42971502
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7480908

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide?
The IUPAC name of 1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide (CID 40657595) is 1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide?
The canonical SMILES for 1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide is CCn1c(S[C@H](C)C(=O)c2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide?
The InChIKey is ORKCBYNAQAEOST-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18FN3O3S2/c1-3-22-16-9-8-14(27(20,24)25)10-15(16)21-18(22)26-11(2)17(23)12-4-6-13(19)7-5-12/h4-11H,3H2,1-2H3,(H2,20,24,25)/t11-/m1/s1.
What are the key properties of 1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide?
1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide has a molecular weight of 407.49 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 40657595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).