ethyl 4-[[1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate

C28H35N3O4S2 — CID 98237845

IUPACethyl 4-[[1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
SMILESCCOC(=O)c1ccc(CSc2nc3cc(S(=O)(=O)N4CCC[C@@H](C)C4)ccc3n2C2CCCC2)cc1
InChIInChI=1S/C28H35N3O4S2/c1-3-35-27(32)22-12-10-21(11-13-22)19-36-28-29-25-17-24(37(33,34)30-16-6-7-20(2)18-30)14-15-26(25)31(28)23-8-4-5-9-23/h10-15,17,20,23H,3-9,16,18-19H2,1-2H3/t20-/m1/s1
InChIKeySQXKPSWQGHYVLK-HXUWFJFHSA-N
MW541.74 g/mol
LogP6.04
Rot. Bonds8

About ethyl 4-[[1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate

ethyl 4-[[1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 98237845) has the molecular formula C28H35N3O4S2 and a molecular weight of 541.74 g/mol. Its IUPAC name is ethyl 4-[[1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
PubChem CID98237845
Molecular FormulaC28H35N3O4S2
Molecular Weight541.74 g/mol
Exact Mass541.21
IUPAC Nameethyl 4-[[1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
SMILESCCOC(=O)c1ccc(CSc2nc3cc(S(=O)(=O)N4CCC[C@@H](C)C4)ccc3n2C2CCCC2)cc1
InChIInChI=1S/C28H35N3O4S2/c1-3-35-27(32)22-12-10-21(11-13-22)19-36-28-29-25-17-24(37(33,34)30-16-6-7-20(2)18-30)14-15-26(25)31(28)23-8-4-5-9-23/h10-15,17,20,23H,3-9,16,18-19H2,1-2H3/t20-/m1/s1
InChIKeySQXKPSWQGHYVLK-HXUWFJFHSA-N
XLogP6.04
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.74
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92773490
methyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
CID 46096375
1-cyclopentyl-2-[(3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92772895
methyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate
CID 46098068
2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 98341470
1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazole
CID 92819610
1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole
CID 46096413
2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 46096372
4-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 92773322
2-[(4-ethoxyphenyl)methylsulfanyl]-1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 46096457
1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096195
methyl 3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
CID 98182564

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of ethyl 4-[[1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate (CID 98237845) is ethyl 4-[[1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for ethyl 4-[[1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for ethyl 4-[[1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate is CCOC(=O)c1ccc(CSc2nc3cc(S(=O)(=O)N4CCC[C@@H](C)C4)ccc3n2C2CCCC2)cc1.
What is the InChIKey of ethyl 4-[[1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is SQXKPSWQGHYVLK-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H35N3O4S2/c1-3-35-27(32)22-12-10-21(11-13-22)19-36-28-29-25-17-24(37(33,34)30-16-6-7-20(2)18-30)14-15-26(25)31(28)23-8-4-5-9-23/h10-15,17,20,23H,3-9,16,18-19H2,1-2H3/t20-/m1/s1.
What are the key properties of ethyl 4-[[1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate?
ethyl 4-[[1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 541.74 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 98237845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).