2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone

C22H25N3O3S2 — CID 17391703

IUPAC2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone
SMILESCCn1c(SCC(=O)c2ccccc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C22H25N3O3S2/c1-2-25-20-12-11-18(30(27,28)24-13-7-4-8-14-24)15-19(20)23-22(25)29-16-21(26)17-9-5-3-6-10-17/h3,5-6,9-12,15H,2,4,7-8,13-14,16H2,1H3
InChIKeyXXRPRUKYLQNMJY-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.21
Rot. Bonds7

About 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone

2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone (PubChem CID 17391703) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone
PubChem CID17391703
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone
SMILESCCn1c(SCC(=O)c2ccccc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C22H25N3O3S2/c1-2-25-20-12-11-18(30(27,28)24-13-7-4-8-14-24)15-19(20)23-22(25)29-16-21(26)17-9-5-3-6-10-17/h3,5-6,9-12,15H,2,4,7-8,13-14,16H2,1H3
InChIKeyXXRPRUKYLQNMJY-UHFFFAOYSA-N
XLogP4.21
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 17449106
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N,N-dimethylacetamide
CID 7625078
N-carbamoyl-2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16514893
(2R)-2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide
CID 41291104
N-(2,6-difluorophenyl)-2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16514918
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 4826957
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 16514875
N-cyclohexyl-3-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanylpropanamide
CID 55481888
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 16514877
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 5122309
N-cyclooctyl-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 46787462
2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole
CID 7625087

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone?
The IUPAC name of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone (CID 17391703) is 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone?
The canonical SMILES for 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone is CCn1c(SCC(=O)c2ccccc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone?
The InChIKey is XXRPRUKYLQNMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-2-25-20-12-11-18(30(27,28)24-13-7-4-8-14-24)15-19(20)23-22(25)29-16-21(26)17-9-5-3-6-10-17/h3,5-6,9-12,15H,2,4,7-8,13-14,16H2,1H3.
What are the key properties of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone?
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone has a molecular weight of 443.59 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone is sourced from PubChem (CID 17391703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).