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

C15H20ClN3O3S — CID 4961681

IUPAC4-[2-(chloromethyl)-1-propylbenzimidazol-5-yl]sulfonylmorpholine
SMILESCCCn1c(CCl)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C15H20ClN3O3S/c1-2-5-19-14-4-3-12(10-13(14)17-15(19)11-16)23(20,21)18-6-8-22-9-7-18/h3-4,10H,2,5-9,11H2,1H3
InChIKeyKFGCQYFBMOJOQY-UHFFFAOYSA-N
MW357.86 g/mol
LogP2.21
Rot. Bonds5

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

4-[2-(chloromethyl)-1-propylbenzimidazol-5-yl]sulfonylmorpholine (PubChem CID 4961681) has the molecular formula C15H20ClN3O3S and a molecular weight of 357.86 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-1-propylbenzimidazol-5-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[2-(chloromethyl)-1-propylbenzimidazol-5-yl]sulfonylmorpholine
PubChem CID4961681
Molecular FormulaC15H20ClN3O3S
Molecular Weight357.86 g/mol
Exact Mass357.09
IUPAC Name4-[2-(chloromethyl)-1-propylbenzimidazol-5-yl]sulfonylmorpholine
SMILESCCCn1c(CCl)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C15H20ClN3O3S/c1-2-5-19-14-4-3-12(10-13(14)17-15(19)11-16)23(20,21)18-6-8-22-9-7-18/h3-4,10H,2,5-9,11H2,1H3
InChIKeyKFGCQYFBMOJOQY-UHFFFAOYSA-N
XLogP2.21
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
2-(chloromethyl)-1-ethyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazole
CID 3713514
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
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-propylbenzimidazol-5-yl]sulfonylmorpholine?
The IUPAC name of 4-[2-(chloromethyl)-1-propylbenzimidazol-5-yl]sulfonylmorpholine (CID 4961681) is 4-[2-(chloromethyl)-1-propylbenzimidazol-5-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[2-(chloromethyl)-1-propylbenzimidazol-5-yl]sulfonylmorpholine?
The canonical SMILES for 4-[2-(chloromethyl)-1-propylbenzimidazol-5-yl]sulfonylmorpholine is CCCn1c(CCl)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 4-[2-(chloromethyl)-1-propylbenzimidazol-5-yl]sulfonylmorpholine?
The InChIKey is KFGCQYFBMOJOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O3S/c1-2-5-19-14-4-3-12(10-13(14)17-15(19)11-16)23(20,21)18-6-8-22-9-7-18/h3-4,10H,2,5-9,11H2,1H3.
What are the key properties of 4-[2-(chloromethyl)-1-propylbenzimidazol-5-yl]sulfonylmorpholine?
4-[2-(chloromethyl)-1-propylbenzimidazol-5-yl]sulfonylmorpholine has a molecular weight of 357.86 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-1-propylbenzimidazol-5-yl]sulfonylmorpholine is sourced from PubChem (CID 4961681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).