6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole

C12H14N4O3S — CID 97177995

IUPAC6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc([S@](=O)C[C@H]3CCNC3)[nH]c2c1
InChIInChI=1S/C12H14N4O3S/c17-16(18)9-1-2-10-11(5-9)15-12(14-10)20(19)7-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6-7H2,(H,14,15)/t8-,20+/m0/s1
InChIKeyWOSGLLMSTFRBSM-FFVOIRBGSA-N
MW294.34 g/mol
LogP1.19
Rot. Bonds4

About 6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole

6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole (PubChem CID 97177995) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole
PubChem CID97177995
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc([S@](=O)C[C@H]3CCNC3)[nH]c2c1
InChIInChI=1S/C12H14N4O3S/c17-16(18)9-1-2-10-11(5-9)15-12(14-10)20(19)7-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6-7H2,(H,14,15)/t8-,20+/m0/s1
InChIKeyWOSGLLMSTFRBSM-FFVOIRBGSA-N
XLogP1.19
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride
CID 71636053
6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline
CID 71636236
6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline;hydrochloride
CID 71636235
5-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178091
N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164612
5-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)-1,3-benzothiazole
CID 71636176
5-nitro-2-[(R)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178089
6-nitro-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]quinoxaline
CID 97178132
6-nitro-2-pyrrolidin-3-ylsulfonyl-1H-benzimidazole
CID 71636026
N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164472
6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine
CID 71635836
2-(4-methylpiperidin-3-yl)oxy-6-nitro-1H-benzimidazole
CID 102954476

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole?
The IUPAC name of 6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole (CID 97177995) is 6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole.
What is the SMILES notation for 6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole?
The canonical SMILES for 6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole is O=[N+]([O-])c1ccc2nc([S@](=O)C[C@H]3CCNC3)[nH]c2c1.
What is the InChIKey of 6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole?
The InChIKey is WOSGLLMSTFRBSM-FFVOIRBGSA-N. The full InChI is InChI=1S/C12H14N4O3S/c17-16(18)9-1-2-10-11(5-9)15-12(14-10)20(19)7-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6-7H2,(H,14,15)/t8-,20+/m0/s1.
What are the key properties of 6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole?
6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole has a molecular weight of 294.34 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 97177995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).