N-[2-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]ethyl]methanesulfonamide

C12H16ClN3O2S — CID 115553019

IUPACN-[2-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
SMILESCc1cccc2nc(CCl)n(CCNS(C)(=O)=O)c12
InChIInChI=1S/C12H16ClN3O2S/c1-9-4-3-5-10-12(9)16(11(8-13)15-10)7-6-14-19(2,17)18/h3-5,14H,6-8H2,1-2H3
InChIKeyPNWOCYKDILKJRS-UHFFFAOYSA-N
MW301.80 g/mol
LogP1.63
Rot. Bonds5

About N-[2-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]ethyl]methanesulfonamide

N-[2-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]ethyl]methanesulfonamide (PubChem CID 115553019) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is N-[2-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
PubChem CID115553019
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC NameN-[2-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
SMILESCc1cccc2nc(CCl)n(CCNS(C)(=O)=O)c12
InChIInChI=1S/C12H16ClN3O2S/c1-9-4-3-5-10-12(9)16(11(8-13)15-10)7-6-14-19(2,17)18/h3-5,14H,6-8H2,1-2H3
InChIKeyPNWOCYKDILKJRS-UHFFFAOYSA-N
XLogP1.63
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[2-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]ethyl]methanesulfonamide (CID 115553019) is N-[2-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]ethyl]methanesulfonamide is Cc1cccc2nc(CCl)n(CCNS(C)(=O)=O)c12.
What is the InChIKey of N-[2-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]ethyl]methanesulfonamide?
The InChIKey is PNWOCYKDILKJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S/c1-9-4-3-5-10-12(9)16(11(8-13)15-10)7-6-14-19(2,17)18/h3-5,14H,6-8H2,1-2H3.
What are the key properties of N-[2-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]ethyl]methanesulfonamide?
N-[2-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]ethyl]methanesulfonamide has a molecular weight of 301.80 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 115553019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).