(2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluorophenyl)propanamide

C22H25FN4O4S2 — CID 41155896

IUPAC(2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluorophenyl)propanamide
SMILESCCn1c(S[C@@H](C)C(=O)Nc2ccccc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C22H25FN4O4S2/c1-3-27-20-9-8-16(33(29,30)26-10-12-31-13-11-26)14-19(20)25-22(27)32-15(2)21(28)24-18-7-5-4-6-17(18)23/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,28)/t15-/m0/s1
InChIKeyVNVVGUUFHVIISN-HNNXBMFYSA-N
MW492.60 g/mol
LogP3.34
Rot. Bonds7

About (2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluorophenyl)propanamide

(2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluorophenyl)propanamide (PubChem CID 41155896) has the molecular formula C22H25FN4O4S2 and a molecular weight of 492.60 g/mol. Its IUPAC name is (2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluorophenyl)propanamide
PubChem CID41155896
Molecular FormulaC22H25FN4O4S2
Molecular Weight492.60 g/mol
Exact Mass492.13
IUPAC Name(2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluorophenyl)propanamide
SMILESCCn1c(S[C@@H](C)C(=O)Nc2ccccc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C22H25FN4O4S2/c1-3-27-20-9-8-16(33(29,30)26-10-12-31-13-11-26)14-19(20)25-22(27)32-15(2)21(28)24-18-7-5-4-6-17(18)23/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,28)/t15-/m0/s1
InChIKeyVNVVGUUFHVIISN-HNNXBMFYSA-N
XLogP3.34
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-benzyl-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylpropanamide
CID 41156539
(2R)-N-(ethylcarbamoyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylpropanamide
CID 40931327
(2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 41082934
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 24523596
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 16510180
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 16592981
(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
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide
CID 16510150
N-(3,5-dimethylphenyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16510205
2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 16565225

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluorophenyl)propanamide (CID 41155896) is (2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluorophenyl)propanamide is CCn1c(S[C@@H](C)C(=O)Nc2ccccc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of (2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluorophenyl)propanamide?
The InChIKey is VNVVGUUFHVIISN-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25FN4O4S2/c1-3-27-20-9-8-16(33(29,30)26-10-12-31-13-11-26)14-19(20)25-22(27)32-15(2)21(28)24-18-7-5-4-6-17(18)23/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,28)/t15-/m0/s1.
What are the key properties of (2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluorophenyl)propanamide?
(2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluorophenyl)propanamide has a molecular weight of 492.60 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 41155896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).