4-[2-[[1-(benzenesulfonyl)-5-methoxybenzimidazol-2-yl]sulfinylmethyl]-3-chloro-4-pyridinyl]morpholine

C24H23ClN4O5S2 — CID 18541247

IUPAC4-[2-[[1-(benzenesulfonyl)-5-methoxybenzimidazol-2-yl]sulfinylmethyl]-3-chloro-4-pyridinyl]morpholine
SMILESCOc1ccc2c(c1)nc(S(=O)Cc1nccc(N3CCOCC3)c1Cl)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23ClN4O5S2/c1-33-17-7-8-21-19(15-17)27-24(29(21)36(31,32)18-5-3-2-4-6-18)35(30)16-20-23(25)22(9-10-26-20)28-11-13-34-14-12-28/h2-10,15H,11-14,16H2,1H3
InChIKeyPMRMRWGXORDLJH-UHFFFAOYSA-N
MW547.06 g/mol
LogP3.47
Rot. Bonds7

About 4-[2-[[1-(benzenesulfonyl)-5-methoxybenzimidazol-2-yl]sulfinylmethyl]-3-chloro-4-pyridinyl]morpholine

4-[2-[[1-(benzenesulfonyl)-5-methoxybenzimidazol-2-yl]sulfinylmethyl]-3-chloro-4-pyridinyl]morpholine (PubChem CID 18541247) has the molecular formula C24H23ClN4O5S2 and a molecular weight of 547.06 g/mol. Its IUPAC name is 4-[2-[[1-(benzenesulfonyl)-5-methoxybenzimidazol-2-yl]sulfinylmethyl]-3-chloro-4-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[2-[[1-(benzenesulfonyl)-5-methoxybenzimidazol-2-yl]sulfinylmethyl]-3-chloro-4-pyridinyl]morpholine
PubChem CID18541247
Molecular FormulaC24H23ClN4O5S2
Molecular Weight547.06 g/mol
Exact Mass546.08
IUPAC Name4-[2-[[1-(benzenesulfonyl)-5-methoxybenzimidazol-2-yl]sulfinylmethyl]-3-chloro-4-pyridinyl]morpholine
SMILESCOc1ccc2c(c1)nc(S(=O)Cc1nccc(N3CCOCC3)c1Cl)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23ClN4O5S2/c1-33-17-7-8-21-19(15-17)27-24(29(21)36(31,32)18-5-3-2-4-6-18)35(30)16-20-23(25)22(9-10-26-20)28-11-13-34-14-12-28/h2-10,15H,11-14,16H2,1H3
InChIKeyPMRMRWGXORDLJH-UHFFFAOYSA-N
XLogP3.47
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.06
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(benzenesulfonyl)-5-methoxybenzimidazol-2-yl]sulfinylmethyl]-3-chloro-4-pyridinyl]morpholine?
The IUPAC name of 4-[2-[[1-(benzenesulfonyl)-5-methoxybenzimidazol-2-yl]sulfinylmethyl]-3-chloro-4-pyridinyl]morpholine (CID 18541247) is 4-[2-[[1-(benzenesulfonyl)-5-methoxybenzimidazol-2-yl]sulfinylmethyl]-3-chloro-4-pyridinyl]morpholine.
What is the SMILES notation for 4-[2-[[1-(benzenesulfonyl)-5-methoxybenzimidazol-2-yl]sulfinylmethyl]-3-chloro-4-pyridinyl]morpholine?
The canonical SMILES for 4-[2-[[1-(benzenesulfonyl)-5-methoxybenzimidazol-2-yl]sulfinylmethyl]-3-chloro-4-pyridinyl]morpholine is COc1ccc2c(c1)nc(S(=O)Cc1nccc(N3CCOCC3)c1Cl)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[2-[[1-(benzenesulfonyl)-5-methoxybenzimidazol-2-yl]sulfinylmethyl]-3-chloro-4-pyridinyl]morpholine?
The InChIKey is PMRMRWGXORDLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O5S2/c1-33-17-7-8-21-19(15-17)27-24(29(21)36(31,32)18-5-3-2-4-6-18)35(30)16-20-23(25)22(9-10-26-20)28-11-13-34-14-12-28/h2-10,15H,11-14,16H2,1H3.
What are the key properties of 4-[2-[[1-(benzenesulfonyl)-5-methoxybenzimidazol-2-yl]sulfinylmethyl]-3-chloro-4-pyridinyl]morpholine?
4-[2-[[1-(benzenesulfonyl)-5-methoxybenzimidazol-2-yl]sulfinylmethyl]-3-chloro-4-pyridinyl]morpholine has a molecular weight of 547.06 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(benzenesulfonyl)-5-methoxybenzimidazol-2-yl]sulfinylmethyl]-3-chloro-4-pyridinyl]morpholine is sourced from PubChem (CID 18541247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).