4-[2-(chloromethyl)-1-ethylbenzimidazol-5-yl]sulfonylmorpholine

C14H18ClN3O3S — CID 3713514

IUPAC4-[2-(chloromethyl)-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
SMILESCCn1c(CCl)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C14H18ClN3O3S/c1-2-18-13-4-3-11(9-12(13)16-14(18)10-15)22(19,20)17-5-7-21-8-6-17/h3-4,9H,2,5-8,10H2,1H3
InChIKeyNYHTVVUCHJDWKV-UHFFFAOYSA-N
MW343.84 g/mol
LogP1.82
Rot. Bonds4

About 4-[2-(chloromethyl)-1-ethylbenzimidazol-5-yl]sulfonylmorpholine

4-[2-(chloromethyl)-1-ethylbenzimidazol-5-yl]sulfonylmorpholine (PubChem CID 3713514) has the molecular formula C14H18ClN3O3S and a molecular weight of 343.84 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-1-ethylbenzimidazol-5-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[2-(chloromethyl)-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
PubChem CID3713514
Molecular FormulaC14H18ClN3O3S
Molecular Weight343.84 g/mol
Exact Mass343.08
IUPAC Name4-[2-(chloromethyl)-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
SMILESCCn1c(CCl)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C14H18ClN3O3S/c1-2-18-13-4-3-11(9-12(13)16-14(18)10-15)22(19,20)17-5-7-21-8-6-17/h3-4,9H,2,5-8,10H2,1H3
InChIKeyNYHTVVUCHJDWKV-UHFFFAOYSA-N
XLogP1.82
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
The IUPAC name of 4-[2-(chloromethyl)-1-ethylbenzimidazol-5-yl]sulfonylmorpholine (CID 3713514) is 4-[2-(chloromethyl)-1-ethylbenzimidazol-5-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[2-(chloromethyl)-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
The canonical SMILES for 4-[2-(chloromethyl)-1-ethylbenzimidazol-5-yl]sulfonylmorpholine is CCn1c(CCl)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 4-[2-(chloromethyl)-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
The InChIKey is NYHTVVUCHJDWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3S/c1-2-18-13-4-3-11(9-12(13)16-14(18)10-15)22(19,20)17-5-7-21-8-6-17/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 4-[2-(chloromethyl)-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
4-[2-(chloromethyl)-1-ethylbenzimidazol-5-yl]sulfonylmorpholine has a molecular weight of 343.84 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-1-ethylbenzimidazol-5-yl]sulfonylmorpholine is sourced from PubChem (CID 3713514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).