2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]-1H-benzimidazole

C12H15N3O2S — CID 97166022

IUPAC2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]-1H-benzimidazole
SMILESO=S(=O)(C[C@H]1CCNC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C12H15N3O2S/c16-18(17,8-9-5-6-13-7-9)12-14-10-3-1-2-4-11(10)15-12/h1-4,9,13H,5-8H2,(H,14,15)/t9-/m0/s1
InChIKeyHBAKVKXYONOVRB-VIFPVBQESA-N
MW265.34 g/mol
LogP0.95
Rot. Bonds3

About 2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]-1H-benzimidazole

2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]-1H-benzimidazole (PubChem CID 97166022) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]-1H-benzimidazole
PubChem CID97166022
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]-1H-benzimidazole
SMILESO=S(=O)(C[C@H]1CCNC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C12H15N3O2S/c16-18(17,8-9-5-6-13-7-9)12-14-10-3-1-2-4-11(10)15-12/h1-4,9,13H,5-8H2,(H,14,15)/t9-/m0/s1
InChIKeyHBAKVKXYONOVRB-VIFPVBQESA-N
XLogP0.95
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]-1H-benzimidazole?
The IUPAC name of 2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]-1H-benzimidazole (CID 97166022) is 2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]-1H-benzimidazole?
The canonical SMILES for 2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]-1H-benzimidazole is O=S(=O)(C[C@H]1CCNC1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]-1H-benzimidazole?
The InChIKey is HBAKVKXYONOVRB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N3O2S/c16-18(17,8-9-5-6-13-7-9)12-14-10-3-1-2-4-11(10)15-12/h1-4,9,13H,5-8H2,(H,14,15)/t9-/m0/s1.
What are the key properties of 2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]-1H-benzimidazole?
2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]-1H-benzimidazole has a molecular weight of 265.34 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]-1H-benzimidazole is sourced from PubChem (CID 97166022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).