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

C16H22ClN3O3S — CID 3860327

IUPAC4-[1-butyl-2-(chloromethyl)benzimidazol-5-yl]sulfonylmorpholine
SMILESCCCCn1c(CCl)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C16H22ClN3O3S/c1-2-3-6-20-15-5-4-13(11-14(15)18-16(20)12-17)24(21,22)19-7-9-23-10-8-19/h4-5,11H,2-3,6-10,12H2,1H3
InChIKeyMFLDBELZWSXRTM-UHFFFAOYSA-N
MW371.89 g/mol
LogP2.60
Rot. Bonds6

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

4-[1-butyl-2-(chloromethyl)benzimidazol-5-yl]sulfonylmorpholine (PubChem CID 3860327) has the molecular formula C16H22ClN3O3S and a molecular weight of 371.89 g/mol. Its IUPAC name is 4-[1-butyl-2-(chloromethyl)benzimidazol-5-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[1-butyl-2-(chloromethyl)benzimidazol-5-yl]sulfonylmorpholine
PubChem CID3860327
Molecular FormulaC16H22ClN3O3S
Molecular Weight371.89 g/mol
Exact Mass371.11
IUPAC Name4-[1-butyl-2-(chloromethyl)benzimidazol-5-yl]sulfonylmorpholine
SMILESCCCCn1c(CCl)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C16H22ClN3O3S/c1-2-3-6-20-15-5-4-13(11-14(15)18-16(20)12-17)24(21,22)19-7-9-23-10-8-19/h4-5,11H,2-3,6-10,12H2,1H3
InChIKeyMFLDBELZWSXRTM-UHFFFAOYSA-N
XLogP2.60
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 52.60
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-(tetrahydro-2H-pyran-4-ylmethyl)-1H-benzimidazole
CID 44448413
2-tert-Butyl-5-(ethylsulfonyl)-1-[2-(trifluoromethoxy)ethyl]-1H-benzimidazole
CID 53358426
3-[1-methyl-5-(piperidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid
CID 3250549
2-(Chloromethyl)-5-(4-morpholinylsulfonyl)-1-propyl-1H-benzimidazole
CID 4961681
N,1-Diethyl-2-methyl-5-benzimidazole-sulfonamide
CID 274129
3-(benzenesulfonyl)-1-(2-methoxyethyl)-2H-imidazo[4,5-b]quinoxaline
CID 664837

Frequently Asked Questions

What is the IUPAC name of 4-[1-butyl-2-(chloromethyl)benzimidazol-5-yl]sulfonylmorpholine?
The IUPAC name of 4-[1-butyl-2-(chloromethyl)benzimidazol-5-yl]sulfonylmorpholine (CID 3860327) is 4-[1-butyl-2-(chloromethyl)benzimidazol-5-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[1-butyl-2-(chloromethyl)benzimidazol-5-yl]sulfonylmorpholine?
The canonical SMILES for 4-[1-butyl-2-(chloromethyl)benzimidazol-5-yl]sulfonylmorpholine is CCCCn1c(CCl)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 4-[1-butyl-2-(chloromethyl)benzimidazol-5-yl]sulfonylmorpholine?
The InChIKey is MFLDBELZWSXRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O3S/c1-2-3-6-20-15-5-4-13(11-14(15)18-16(20)12-17)24(21,22)19-7-9-23-10-8-19/h4-5,11H,2-3,6-10,12H2,1H3.
What are the key properties of 4-[1-butyl-2-(chloromethyl)benzimidazol-5-yl]sulfonylmorpholine?
4-[1-butyl-2-(chloromethyl)benzimidazol-5-yl]sulfonylmorpholine has a molecular weight of 371.89 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-butyl-2-(chloromethyl)benzimidazol-5-yl]sulfonylmorpholine is sourced from PubChem (CID 3860327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).