1-[(3R,4R)-4-hydroxy-1-[1-(2-hydroxyethyl)benzimidazol-2-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C16H24N4O4S — CID 134710017

IUPAC1-[(3R,4R)-4-hydroxy-1-[1-(2-hydroxyethyl)benzimidazol-2-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(c2nc3ccccc3n2CCO)C[C@@H]1O
InChIInChI=1S/C16H24N4O4S/c1-18(2)25(23,24)11-12-9-19(10-15(12)22)16-17-13-5-3-4-6-14(13)20(16)7-8-21/h3-6,12,15,21-22H,7-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyFLDMUXHHLNTDNL-WFASDCNBSA-N
MW368.46 g/mol
LogP-0.28
Rot. Bonds6

About 1-[(3R,4R)-4-hydroxy-1-[1-(2-hydroxyethyl)benzimidazol-2-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4R)-4-hydroxy-1-[1-(2-hydroxyethyl)benzimidazol-2-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134710017) has the molecular formula C16H24N4O4S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-1-[1-(2-hydroxyethyl)benzimidazol-2-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-1-[1-(2-hydroxyethyl)benzimidazol-2-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134710017
Molecular FormulaC16H24N4O4S
Molecular Weight368.46 g/mol
Exact Mass368.15
IUPAC Name1-[(3R,4R)-4-hydroxy-1-[1-(2-hydroxyethyl)benzimidazol-2-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(c2nc3ccccc3n2CCO)C[C@@H]1O
InChIInChI=1S/C16H24N4O4S/c1-18(2)25(23,24)11-12-9-19(10-15(12)22)16-17-13-5-3-4-6-14(13)20(16)7-8-21/h3-6,12,15,21-22H,7-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyFLDMUXHHLNTDNL-WFASDCNBSA-N
XLogP-0.28
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-1-[1-(2-hydroxyethyl)benzimidazol-2-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-1-[1-(2-hydroxyethyl)benzimidazol-2-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134710017) is 1-[(3R,4R)-4-hydroxy-1-[1-(2-hydroxyethyl)benzimidazol-2-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-1-[1-(2-hydroxyethyl)benzimidazol-2-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-1-[1-(2-hydroxyethyl)benzimidazol-2-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(c2nc3ccccc3n2CCO)C[C@@H]1O.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-1-[1-(2-hydroxyethyl)benzimidazol-2-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is FLDMUXHHLNTDNL-WFASDCNBSA-N. The full InChI is InChI=1S/C16H24N4O4S/c1-18(2)25(23,24)11-12-9-19(10-15(12)22)16-17-13-5-3-4-6-14(13)20(16)7-8-21/h3-6,12,15,21-22H,7-11H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-1-[1-(2-hydroxyethyl)benzimidazol-2-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4R)-4-hydroxy-1-[1-(2-hydroxyethyl)benzimidazol-2-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 368.46 g/mol, XLogP of -0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxy-1-[1-(2-hydroxyethyl)benzimidazol-2-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134710017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).