(2R)-1-[[5-[2-[(2S,5S)-5-methoxypyrrolidin-2-yl]sulfonylphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane

C28H35N3O3S — CID 57064983

IUPAC(2R)-1-[[5-[2-[(2S,5S)-5-methoxypyrrolidin-2-yl]sulfonylphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane
SMILESCO[C@H]1CC[C@H](S(=O)(=O)c2ccccc2-c2ccc(CN3CCCCC[C@@H]3c3ccccc3)[nH]2)N1
InChIInChI=1S/C28H35N3O3S/c1-34-27-17-18-28(30-27)35(32,33)26-14-8-7-12-23(26)24-16-15-22(29-24)20-31-19-9-3-6-13-25(31)21-10-4-2-5-11-21/h2,4-5,7-8,10-12,14-16,25,27-30H,3,6,9,13,17-20H2,1H3/t25-,27+,28+/m1/s1
InChIKeyAAWTUQVKNVGKLZ-PKXQUSJVSA-N
MW493.67 g/mol
LogP5.25
Rot. Bonds7

About (2R)-1-[[5-[2-[(2S,5S)-5-methoxypyrrolidin-2-yl]sulfonylphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane

(2R)-1-[[5-[2-[(2S,5S)-5-methoxypyrrolidin-2-yl]sulfonylphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane (PubChem CID 57064983) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is (2R)-1-[[5-[2-[(2S,5S)-5-methoxypyrrolidin-2-yl]sulfonylphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane.

Molecular Properties

Compound Name(2R)-1-[[5-[2-[(2S,5S)-5-methoxypyrrolidin-2-yl]sulfonylphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane
PubChem CID57064983
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC Name(2R)-1-[[5-[2-[(2S,5S)-5-methoxypyrrolidin-2-yl]sulfonylphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane
SMILESCO[C@H]1CC[C@H](S(=O)(=O)c2ccccc2-c2ccc(CN3CCCCC[C@@H]3c3ccccc3)[nH]2)N1
InChIInChI=1S/C28H35N3O3S/c1-34-27-17-18-28(30-27)35(32,33)26-14-8-7-12-23(26)24-16-15-22(29-24)20-31-19-9-3-6-13-25(31)21-10-4-2-5-11-21/h2,4-5,7-8,10-12,14-16,25,27-30H,3,6,9,13,17-20H2,1H3/t25-,27+,28+/m1/s1
InChIKeyAAWTUQVKNVGKLZ-PKXQUSJVSA-N
XLogP5.25
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine
CID 54310445
(2R)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine
CID 54310446
(2R)-1-[[5-[5-(azetidin-1-ylsulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane
CID 67618035
N,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
CID 54506120
3-chloro-4-methoxy-N,N-dimethyl-5-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
CID 57162050
1-[4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole
CID 67760867
1-[4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole
CID 67778968
N-benzyl-4-methoxy-N-methyl-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid
CID 67779485
N-benzyl-N-ethyl-4-methoxy-3-[5-[[(2S)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid
CID 67760655
4-methoxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
CID 67762890
1-ethyl-2-phenylazepane
CID 59678181
1-benzyl-2-[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]piperidine
CID 22403097

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[5-[2-[(2S,5S)-5-methoxypyrrolidin-2-yl]sulfonylphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane?
The IUPAC name of (2R)-1-[[5-[2-[(2S,5S)-5-methoxypyrrolidin-2-yl]sulfonylphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane (CID 57064983) is (2R)-1-[[5-[2-[(2S,5S)-5-methoxypyrrolidin-2-yl]sulfonylphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane.
What is the SMILES notation for (2R)-1-[[5-[2-[(2S,5S)-5-methoxypyrrolidin-2-yl]sulfonylphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane?
The canonical SMILES for (2R)-1-[[5-[2-[(2S,5S)-5-methoxypyrrolidin-2-yl]sulfonylphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane is CO[C@H]1CC[C@H](S(=O)(=O)c2ccccc2-c2ccc(CN3CCCCC[C@@H]3c3ccccc3)[nH]2)N1.
What is the InChIKey of (2R)-1-[[5-[2-[(2S,5S)-5-methoxypyrrolidin-2-yl]sulfonylphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane?
The InChIKey is AAWTUQVKNVGKLZ-PKXQUSJVSA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-34-27-17-18-28(30-27)35(32,33)26-14-8-7-12-23(26)24-16-15-22(29-24)20-31-19-9-3-6-13-25(31)21-10-4-2-5-11-21/h2,4-5,7-8,10-12,14-16,25,27-30H,3,6,9,13,17-20H2,1H3/t25-,27+,28+/m1/s1.
What are the key properties of (2R)-1-[[5-[2-[(2S,5S)-5-methoxypyrrolidin-2-yl]sulfonylphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane?
(2R)-1-[[5-[2-[(2S,5S)-5-methoxypyrrolidin-2-yl]sulfonylphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane has a molecular weight of 493.67 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[5-[2-[(2S,5S)-5-methoxypyrrolidin-2-yl]sulfonylphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane is sourced from PubChem (CID 57064983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).