1-cyclopentyl-4-(4-fluorophenyl)sulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepane

C22H28FN3O2S — CID 110253305

IUPAC1-cyclopentyl-4-(4-fluorophenyl)sulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepane
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(C2CCCC2)CC(Cc2ccccn2)C1
InChIInChI=1S/C22H28FN3O2S/c23-19-8-10-22(11-9-19)29(27,28)26-14-13-25(21-6-1-2-7-21)16-18(17-26)15-20-5-3-4-12-24-20/h3-5,8-12,18,21H,1-2,6-7,13-17H2
InChIKeyPKCDOZCPJLZKLF-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.33
Rot. Bonds5

About 1-cyclopentyl-4-(4-fluorophenyl)sulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepane

1-cyclopentyl-4-(4-fluorophenyl)sulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepane (PubChem CID 110253305) has the molecular formula C22H28FN3O2S and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-cyclopentyl-4-(4-fluorophenyl)sulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-cyclopentyl-4-(4-fluorophenyl)sulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepane
PubChem CID110253305
Molecular FormulaC22H28FN3O2S
Molecular Weight417.55 g/mol
Exact Mass417.19
IUPAC Name1-cyclopentyl-4-(4-fluorophenyl)sulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepane
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(C2CCCC2)CC(Cc2ccccn2)C1
InChIInChI=1S/C22H28FN3O2S/c23-19-8-10-22(11-9-19)29(27,28)26-14-13-25(21-6-1-2-7-21)16-18(17-26)15-20-5-3-4-12-24-20/h3-5,8-12,18,21H,1-2,6-7,13-17H2
InChIKeyPKCDOZCPJLZKLF-UHFFFAOYSA-N
XLogP3.33
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6R)-1-cyclopentyl-6-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane
CID 95815409
1-cyclopentyl-6-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane
CID 110253314
1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 2969235
1-(4-fluorophenyl)sulfonyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 55859239
5-[4-cyclopentyl-6-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one
CID 110253350
2-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]pyridine
CID 110096214
(4-cyclopentylpiperazin-1-yl)-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanone
CID 110246552
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]piperidine-3-carboxamide
CID 41010253
2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43404978
pyridin-2-ylmethyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 95899739
1-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]piperidine
CID 63169006
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-(4-fluorophenyl)sulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-cyclopentyl-4-(4-fluorophenyl)sulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepane (CID 110253305) is 1-cyclopentyl-4-(4-fluorophenyl)sulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-cyclopentyl-4-(4-fluorophenyl)sulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-cyclopentyl-4-(4-fluorophenyl)sulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepane is O=S(=O)(c1ccc(F)cc1)N1CCN(C2CCCC2)CC(Cc2ccccn2)C1.
What is the InChIKey of 1-cyclopentyl-4-(4-fluorophenyl)sulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepane?
The InChIKey is PKCDOZCPJLZKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2S/c23-19-8-10-22(11-9-19)29(27,28)26-14-13-25(21-6-1-2-7-21)16-18(17-26)15-20-5-3-4-12-24-20/h3-5,8-12,18,21H,1-2,6-7,13-17H2.
What are the key properties of 1-cyclopentyl-4-(4-fluorophenyl)sulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepane?
1-cyclopentyl-4-(4-fluorophenyl)sulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepane has a molecular weight of 417.55 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-(4-fluorophenyl)sulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 110253305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).