[4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone

C21H26FN3O3S — CID 133373545

IUPAC[4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESCC(C)(C)S(=O)(=O)c1ccc(N2CCCN(C(=O)c3ccccc3F)CC2)cn1
InChIInChI=1S/C21H26FN3O3S/c1-21(2,3)29(27,28)19-10-9-16(15-23-19)24-11-6-12-25(14-13-24)20(26)17-7-4-5-8-18(17)22/h4-5,7-10,15H,6,11-14H2,1-3H3
InChIKeyAVWAKSPRMUJSEL-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.15
Rot. Bonds3

About [4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone

[4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (PubChem CID 133373545) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is [4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
PubChem CID133373545
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name[4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESCC(C)(C)S(=O)(=O)c1ccc(N2CCCN(C(=O)c3ccccc3F)CC2)cn1
InChIInChI=1S/C21H26FN3O3S/c1-21(2,3)29(27,28)19-10-9-16(15-23-19)24-11-6-12-25(14-13-24)20(26)17-7-4-5-8-18(17)22/h4-5,7-10,15H,6,11-14H2,1-3H3
InChIKeyAVWAKSPRMUJSEL-UHFFFAOYSA-N
XLogP3.15
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
CID 133360122
N-[1-(6-tert-butylsulfonyl-3-pyridinyl)piperidin-4-yl]-2-fluorobenzamide
CID 133373930
[4-(6-tert-butylsulfonyl-3-pyridinyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 133373456
2-[4-(6-tert-butylsulfonyl-3-pyridinyl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 133417213
(2-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 798980
(2-fluorophenyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292349
[6-(azepan-1-yl)-3-pyridinyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 112818698
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
[4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 133350754
(2-fluorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093474
(2-fluorophenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133408890
N-[[1-(6-tert-butylsulfonyl-3-pyridinyl)piperidin-3-yl]methyl]acetamide
CID 133360362

Frequently Asked Questions

What is the IUPAC name of [4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (CID 133373545) is [4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is CC(C)(C)S(=O)(=O)c1ccc(N2CCCN(C(=O)c3ccccc3F)CC2)cn1.
What is the InChIKey of [4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is AVWAKSPRMUJSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-21(2,3)29(27,28)19-10-9-16(15-23-19)24-11-6-12-25(14-13-24)20(26)17-7-4-5-8-18(17)22/h4-5,7-10,15H,6,11-14H2,1-3H3.
What are the key properties of [4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
[4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 419.52 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 133373545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).