N-[1-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)ethyl]propan-1-amine

C14H21N3O2S — CID 81456037

IUPACN-[1-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)ethyl]propan-1-amine
SMILESCCCNC(C)c1nc2cc(S(C)(=O)=O)ccc2n1C
InChIInChI=1S/C14H21N3O2S/c1-5-8-15-10(2)14-16-12-9-11(20(4,18)19)6-7-13(12)17(14)3/h6-7,9-10,15H,5,8H2,1-4H3
InChIKeyLYHKXRJUCYEBQW-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.04
Rot. Bonds5

About N-[1-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)ethyl]propan-1-amine

N-[1-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)ethyl]propan-1-amine (PubChem CID 81456037) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is N-[1-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)ethyl]propan-1-amine
PubChem CID81456037
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC NameN-[1-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)ethyl]propan-1-amine
SMILESCCCNC(C)c1nc2cc(S(C)(=O)=O)ccc2n1C
InChIInChI=1S/C14H21N3O2S/c1-5-8-15-10(2)14-16-12-9-11(20(4,18)19)6-7-13(12)17(14)3/h6-7,9-10,15H,5,8H2,1-4H3
InChIKeyLYHKXRJUCYEBQW-UHFFFAOYSA-N
XLogP2.04
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)ethyl]propan-1-amine (CID 81456037) is N-[1-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)ethyl]propan-1-amine is CCCNC(C)c1nc2cc(S(C)(=O)=O)ccc2n1C.
What is the InChIKey of N-[1-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)ethyl]propan-1-amine?
The InChIKey is LYHKXRJUCYEBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-5-8-15-10(2)14-16-12-9-11(20(4,18)19)6-7-13(12)17(14)3/h6-7,9-10,15H,5,8H2,1-4H3.
What are the key properties of N-[1-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)ethyl]propan-1-amine?
N-[1-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)ethyl]propan-1-amine has a molecular weight of 295.41 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 81456037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).