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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(chloromethyl)-N,N-diethyl-1H-1,3-benzodiazole-6-sulfonamide
CID 2393609
6-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-1-ol
CID 2400480
3-[1-ethyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid
CID 3845746
Piperidine, 1-[(1-ethyl-2-methyl-1H-benzimidazol-5-yl)sulfonyl]-
CID 2828846
3-Morpholinbenzimidazo[1,2-c][1,2,3]thiadiazole-7-sulfonamide
CID 17752927
2-tert-Butyl-5-(ethylsulfonyl)-1-[2-(trifluoromethoxy)ethyl]-1H-benzimidazole
CID 53358426
2-(Chloromethyl)-5-(4-morpholinylsulfonyl)-1-propyl-1H-benzimidazole
CID 4961681
N,1-Diethyl-2-methyl-5-benzimidazole-sulfonamide
CID 274129
N,N-diethyl-1-methyl-2-pyridin-2-ylbenzimidazole-5-sulfonamide
CID 4782700
4-[2-(2-Methylbenzimidazol-1-yl)ethyl]morpholine;hydrochloride
CID 16187984
4-(1-Ethyl-2-propylsulfanylbenzimidazol-5-yl)sulfonylmorpholine
CID 16382072
N-(2-cyanoethyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-methylacetamide
CID 16604784

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).