6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]-1-propylsulfonylpyrrolidin-3-yl]-1H-benzimidazol-2-amine

C24H31FN4O3S — CID 72947376

IUPAC6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]-1-propylsulfonylpyrrolidin-3-yl]-1H-benzimidazol-2-amine
SMILESCCCS(=O)(=O)N1C[C@H](Nc2nc3ccc(F)cc3[nH]2)[C@@H](OCc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C24H31FN4O3S/c1-4-11-33(30,31)29-13-22(28-24-26-20-10-9-19(25)12-21(20)27-24)23(14-29)32-15-17-5-7-18(8-6-17)16(2)3/h5-10,12,16,22-23H,4,11,13-15H2,1-3H3,(H2,26,27,28)/t22-,23-/m0/s1
InChIKeyOFVJQUFKQBLFEC-GOTSBHOMSA-N
MW474.60 g/mol
LogP4.25
Rot. Bonds9

About 6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]-1-propylsulfonylpyrrolidin-3-yl]-1H-benzimidazol-2-amine

6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]-1-propylsulfonylpyrrolidin-3-yl]-1H-benzimidazol-2-amine (PubChem CID 72947376) has the molecular formula C24H31FN4O3S and a molecular weight of 474.60 g/mol. Its IUPAC name is 6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]-1-propylsulfonylpyrrolidin-3-yl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]-1-propylsulfonylpyrrolidin-3-yl]-1H-benzimidazol-2-amine
PubChem CID72947376
Molecular FormulaC24H31FN4O3S
Molecular Weight474.60 g/mol
Exact Mass474.21
IUPAC Name6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]-1-propylsulfonylpyrrolidin-3-yl]-1H-benzimidazol-2-amine
SMILESCCCS(=O)(=O)N1C[C@H](Nc2nc3ccc(F)cc3[nH]2)[C@@H](OCc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C24H31FN4O3S/c1-4-11-33(30,31)29-13-22(28-24-26-20-10-9-19(25)12-21(20)27-24)23(14-29)32-15-17-5-7-18(8-6-17)16(2)3/h5-10,12,16,22-23H,4,11,13-15H2,1-3H3,(H2,26,27,28)/t22-,23-/m0/s1
InChIKeyOFVJQUFKQBLFEC-GOTSBHOMSA-N
XLogP4.25
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]-1-propylsulfonylpyrrolidin-3-yl]-1H-benzimidazol-2-amine?
The IUPAC name of 6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]-1-propylsulfonylpyrrolidin-3-yl]-1H-benzimidazol-2-amine (CID 72947376) is 6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]-1-propylsulfonylpyrrolidin-3-yl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]-1-propylsulfonylpyrrolidin-3-yl]-1H-benzimidazol-2-amine?
The canonical SMILES for 6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]-1-propylsulfonylpyrrolidin-3-yl]-1H-benzimidazol-2-amine is CCCS(=O)(=O)N1C[C@H](Nc2nc3ccc(F)cc3[nH]2)[C@@H](OCc2ccc(C(C)C)cc2)C1.
What is the InChIKey of 6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]-1-propylsulfonylpyrrolidin-3-yl]-1H-benzimidazol-2-amine?
The InChIKey is OFVJQUFKQBLFEC-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H31FN4O3S/c1-4-11-33(30,31)29-13-22(28-24-26-20-10-9-19(25)12-21(20)27-24)23(14-29)32-15-17-5-7-18(8-6-17)16(2)3/h5-10,12,16,22-23H,4,11,13-15H2,1-3H3,(H2,26,27,28)/t22-,23-/m0/s1.
What are the key properties of 6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]-1-propylsulfonylpyrrolidin-3-yl]-1H-benzimidazol-2-amine?
6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]-1-propylsulfonylpyrrolidin-3-yl]-1H-benzimidazol-2-amine has a molecular weight of 474.60 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]-1-propylsulfonylpyrrolidin-3-yl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 72947376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).