1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-2H-azepin-7-one

C28H35N3O3S — CID 22573216

IUPAC1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-2H-azepin-7-one
SMILESO=C1C(c2cccc(S(=O)(=O)N3CCCC3)c2)CC=CCN1C(CN1CCCC1)c1ccccc1
InChIInChI=1S/C28H35N3O3S/c32-28-26(24-13-10-14-25(21-24)35(33,34)30-18-8-9-19-30)15-4-5-20-31(28)27(22-29-16-6-7-17-29)23-11-2-1-3-12-23/h1-5,10-14,21,26-27H,6-9,15-20,22H2
InChIKeyNKYJLIWHMCZXIF-UHFFFAOYSA-N
MW493.67 g/mol
LogP4.18
Rot. Bonds7

About 1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-2H-azepin-7-one

1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-2H-azepin-7-one (PubChem CID 22573216) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is 1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-2H-azepin-7-one
PubChem CID22573216
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC Name1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-2H-azepin-7-one
SMILESO=C1C(c2cccc(S(=O)(=O)N3CCCC3)c2)CC=CCN1C(CN1CCCC1)c1ccccc1
InChIInChI=1S/C28H35N3O3S/c32-28-26(24-13-10-14-25(21-24)35(33,34)30-18-8-9-19-30)15-4-5-20-31(28)27(22-29-16-6-7-17-29)23-11-2-1-3-12-23/h1-5,10-14,21,26-27H,6-9,15-20,22H2
InChIKeyNKYJLIWHMCZXIF-UHFFFAOYSA-N
XLogP4.18
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 9248169
1-(benzenesulfonyl)-4-[(1S)-1-phenyl-3-piperidin-1-ylpropyl]piperazine
CID 141129080
1-(3-pyrrolidin-1-ylsulfonylphenyl)propan-1-amine
CID 60871674
(1R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 2451043
1-[3-(azepan-1-ylsulfonyl)phenyl]propan-1-amine
CID 60873787
N-benzhydryl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2420116
N-[(2S)-2-phenylpropyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9302186
1-[3-(phenoxymethyl)phenyl]sulfonylazepane
CID 71691343
1-(3-propylphenyl)sulfonylpyrrolidine
CID 142264878
N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 7996091
(3aR,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7911430
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-2H-azepin-7-one?
The IUPAC name of 1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-2H-azepin-7-one (CID 22573216) is 1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-2H-azepin-7-one.
What is the SMILES notation for 1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-2H-azepin-7-one?
The canonical SMILES for 1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-2H-azepin-7-one is O=C1C(c2cccc(S(=O)(=O)N3CCCC3)c2)CC=CCN1C(CN1CCCC1)c1ccccc1.
What is the InChIKey of 1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-2H-azepin-7-one?
The InChIKey is NKYJLIWHMCZXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3S/c32-28-26(24-13-10-14-25(21-24)35(33,34)30-18-8-9-19-30)15-4-5-20-31(28)27(22-29-16-6-7-17-29)23-11-2-1-3-12-23/h1-5,10-14,21,26-27H,6-9,15-20,22H2.
What are the key properties of 1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-2H-azepin-7-one?
1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-2H-azepin-7-one has a molecular weight of 493.67 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-2H-azepin-7-one is sourced from PubChem (CID 22573216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).