1-(1-methylbenzimidazol-2-yl)-3-methylsulfonylbutan-2-amine

C13H19N3O2S — CID 105007637

IUPAC1-(1-methylbenzimidazol-2-yl)-3-methylsulfonylbutan-2-amine
SMILESCC(C(N)Cc1nc2ccccc2n1C)S(C)(=O)=O
InChIInChI=1S/C13H19N3O2S/c1-9(19(3,17)18)10(14)8-13-15-11-6-4-5-7-12(11)16(13)2/h4-7,9-10H,8,14H2,1-3H3
InChIKeyURQVNRAKDGELKD-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.88
Rot. Bonds4

About 1-(1-methylbenzimidazol-2-yl)-3-methylsulfonylbutan-2-amine

1-(1-methylbenzimidazol-2-yl)-3-methylsulfonylbutan-2-amine (PubChem CID 105007637) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-(1-methylbenzimidazol-2-yl)-3-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(1-methylbenzimidazol-2-yl)-3-methylsulfonylbutan-2-amine
PubChem CID105007637
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-(1-methylbenzimidazol-2-yl)-3-methylsulfonylbutan-2-amine
SMILESCC(C(N)Cc1nc2ccccc2n1C)S(C)(=O)=O
InChIInChI=1S/C13H19N3O2S/c1-9(19(3,17)18)10(14)8-13-15-11-6-4-5-7-12(11)16(13)2/h4-7,9-10H,8,14H2,1-3H3
InChIKeyURQVNRAKDGELKD-UHFFFAOYSA-N
XLogP0.88
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11675994
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CID 3920849
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CID 22054
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CID 799602
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CID 2772526
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CID 594620
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CID 745066
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CID 797055
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CID 28909
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CID 7063878
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CID 262499
CID 262499

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylbenzimidazol-2-yl)-3-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(1-methylbenzimidazol-2-yl)-3-methylsulfonylbutan-2-amine (CID 105007637) is 1-(1-methylbenzimidazol-2-yl)-3-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(1-methylbenzimidazol-2-yl)-3-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(1-methylbenzimidazol-2-yl)-3-methylsulfonylbutan-2-amine is CC(C(N)Cc1nc2ccccc2n1C)S(C)(=O)=O.
What is the InChIKey of 1-(1-methylbenzimidazol-2-yl)-3-methylsulfonylbutan-2-amine?
The InChIKey is URQVNRAKDGELKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-9(19(3,17)18)10(14)8-13-15-11-6-4-5-7-12(11)16(13)2/h4-7,9-10H,8,14H2,1-3H3.
What are the key properties of 1-(1-methylbenzimidazol-2-yl)-3-methylsulfonylbutan-2-amine?
1-(1-methylbenzimidazol-2-yl)-3-methylsulfonylbutan-2-amine has a molecular weight of 281.38 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylbenzimidazol-2-yl)-3-methylsulfonylbutan-2-amine is sourced from PubChem (CID 105007637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).