[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]-phenylmethanone

C21H25NO3S — CID 135050191

IUPAC[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]-phenylmethanone
SMILESCCCCN1C[C@@H](S(=O)(=O)c2ccccc2)[C@H](C(=O)c2ccccc2)C1
InChIInChI=1S/C21H25NO3S/c1-2-3-14-22-15-19(21(23)17-10-6-4-7-11-17)20(16-22)26(24,25)18-12-8-5-9-13-18/h4-13,19-20H,2-3,14-16H2,1H3/t19-,20-/m1/s1
InChIKeyYNSNVQJGCSCAFF-WOJBJXKFSA-N
MW371.50 g/mol
LogP3.44
Rot. Bonds7

About [(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]-phenylmethanone

[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]-phenylmethanone (PubChem CID 135050191) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is [(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]-phenylmethanone
PubChem CID135050191
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]-phenylmethanone
SMILESCCCCN1C[C@@H](S(=O)(=O)c2ccccc2)[C@H](C(=O)c2ccccc2)C1
InChIInChI=1S/C21H25NO3S/c1-2-3-14-22-15-19(21(23)17-10-6-4-7-11-17)20(16-22)26(24,25)18-12-8-5-9-13-18/h4-13,19-20H,2-3,14-16H2,1H3/t19-,20-/m1/s1
InChIKeyYNSNVQJGCSCAFF-WOJBJXKFSA-N
XLogP3.44
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone
CID 135050189
(1-heptylpiperidin-4-yl)-phenylmethanone
CID 72793584
(1-hexylpiperidin-4-yl)-phenylmethanone
CID 21135926
[(5S)-5-benzoyl-1-[2-(dimethylamino)ethyl]-4-phenylpiperidin-3-yl]-phenylmethanone
CID 90821158
(4-benzoyl-1-methylpyrrolidin-3-yl)-phenylmethanone
CID 4269490
(2-pentylcyclopropyl)sulfonylbenzene
CID 10467407
3-(3,5-dibenzoyl-4-phenylpiperidin-1-yl)propanoic acid
CID 68879746
ethyl 3-[(3S,5R)-3,5-dibenzoyl-4-phenylpiperidin-1-yl]propanoate
CID 68880450
[(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone
CID 69186607
[(2R,3S)-2-(4-methoxyphenyl)-1-pentylpyrrolidin-3-yl]-phenylmethanone
CID 101197737
1-[2-(benzenesulfonyl)cyclopropyl]ethanone
CID 24975351
[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone
CID 69456850

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]-phenylmethanone?
The IUPAC name of [(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]-phenylmethanone (CID 135050191) is [(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]-phenylmethanone?
The canonical SMILES for [(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]-phenylmethanone is CCCCN1C[C@@H](S(=O)(=O)c2ccccc2)[C@H](C(=O)c2ccccc2)C1.
What is the InChIKey of [(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]-phenylmethanone?
The InChIKey is YNSNVQJGCSCAFF-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-2-3-14-22-15-19(21(23)17-10-6-4-7-11-17)20(16-22)26(24,25)18-12-8-5-9-13-18/h4-13,19-20H,2-3,14-16H2,1H3/t19-,20-/m1/s1.
What are the key properties of [(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]-phenylmethanone?
[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]-phenylmethanone has a molecular weight of 371.50 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]-phenylmethanone is sourced from PubChem (CID 135050191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).