1-[3-(benzenesulfonyl)propyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

C20H24F3N3O2S — CID 55826774

IUPAC1-[3-(benzenesulfonyl)propyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESO=S(=O)(CCCN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1
InChIInChI=1S/C20H24F3N3O2S/c21-20(22,23)17-8-9-19(24-16-17)26-12-4-10-25(13-14-26)11-5-15-29(27,28)18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15H2
InChIKeyANLVDSQAPQOBJD-UHFFFAOYSA-N
MW427.49 g/mol
LogP3.48
Rot. Bonds6

About 1-[3-(benzenesulfonyl)propyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

1-[3-(benzenesulfonyl)propyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (PubChem CID 55826774) has the molecular formula C20H24F3N3O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
PubChem CID55826774
Molecular FormulaC20H24F3N3O2S
Molecular Weight427.49 g/mol
Exact Mass427.15
IUPAC Name1-[3-(benzenesulfonyl)propyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESO=S(=O)(CCCN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1
InChIInChI=1S/C20H24F3N3O2S/c21-20(22,23)17-8-9-19(24-16-17)26-12-4-10-25(13-14-26)11-5-15-29(27,28)18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15H2
InChIKeyANLVDSQAPQOBJD-UHFFFAOYSA-N
XLogP3.48
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]indole-2,3-dione
CID 27390427
6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-3-one
CID 91252320
1-(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24592288
3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 38559713
1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol
CID 74225377
methane;1-(3-piperidin-1-ylpropyl)-4-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine
CID 157275894
N-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 51561809
N,N-di(propan-2-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 55412772
2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 27122809
1-[(3-fluorophenyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 56512734
[1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 43019033
N,N-dimethyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine
CID 174557120

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (CID 55826774) is 1-[3-(benzenesulfonyl)propyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is O=S(=O)(CCCN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The InChIKey is ANLVDSQAPQOBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2S/c21-20(22,23)17-8-9-19(24-16-17)26-12-4-10-25(13-14-26)11-5-15-29(27,28)18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15H2.
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
1-[3-(benzenesulfonyl)propyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane has a molecular weight of 427.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 55826774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).