2-(benzimidazol-1-yl)-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethanesulfonamide

C21H26N4O2S — CID 100847047

IUPAC2-(benzimidazol-1-yl)-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESC[C@H](c1ccccc1)N1CC[C@@H](NS(=O)(=O)CCn2cnc3ccccc32)C1
InChIInChI=1S/C21H26N4O2S/c1-17(18-7-3-2-4-8-18)24-12-11-19(15-24)23-28(26,27)14-13-25-16-22-20-9-5-6-10-21(20)25/h2-10,16-17,19,23H,11-15H2,1H3/t17-,19-/m1/s1
InChIKeyWDILYIXRQIWVAJ-IEBWSBKVSA-N
MW398.53 g/mol
LogP2.79
Rot. Bonds7

About 2-(benzimidazol-1-yl)-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethanesulfonamide

2-(benzimidazol-1-yl)-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 100847047) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethanesulfonamide
PubChem CID100847047
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name2-(benzimidazol-1-yl)-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESC[C@H](c1ccccc1)N1CC[C@@H](NS(=O)(=O)CCn2cnc3ccccc32)C1
InChIInChI=1S/C21H26N4O2S/c1-17(18-7-3-2-4-8-18)24-12-11-19(15-24)23-28(26,27)14-13-25-16-22-20-9-5-6-10-21(20)25/h2-10,16-17,19,23H,11-15H2,1H3/t17-,19-/m1/s1
InChIKeyWDILYIXRQIWVAJ-IEBWSBKVSA-N
XLogP2.79
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of 2-(benzimidazol-1-yl)-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethanesulfonamide (CID 100847047) is 2-(benzimidazol-1-yl)-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for 2-(benzimidazol-1-yl)-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for 2-(benzimidazol-1-yl)-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethanesulfonamide is C[C@H](c1ccccc1)N1CC[C@@H](NS(=O)(=O)CCn2cnc3ccccc32)C1.
What is the InChIKey of 2-(benzimidazol-1-yl)-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is WDILYIXRQIWVAJ-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-17(18-7-3-2-4-8-18)24-12-11-19(15-24)23-28(26,27)14-13-25-16-22-20-9-5-6-10-21(20)25/h2-10,16-17,19,23H,11-15H2,1H3/t17-,19-/m1/s1.
What are the key properties of 2-(benzimidazol-1-yl)-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethanesulfonamide?
2-(benzimidazol-1-yl)-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 398.53 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 100847047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).