[4-(2-phenylethylsulfonyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone

C18H22N4O3S — CID 110810537

IUPAC[4-(2-phenylethylsulfonyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1CCCN(S(=O)(=O)CCc2ccccc2)CC1
InChIInChI=1S/C18H22N4O3S/c23-18(17-15-19-8-9-20-17)21-10-4-11-22(13-12-21)26(24,25)14-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,15H,4,7,10-14H2
InChIKeyIYXOFXISLGBNSY-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.20
Rot. Bonds5

About [4-(2-phenylethylsulfonyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone

[4-(2-phenylethylsulfonyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone (PubChem CID 110810537) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is [4-(2-phenylethylsulfonyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[4-(2-phenylethylsulfonyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
PubChem CID110810537
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name[4-(2-phenylethylsulfonyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1CCCN(S(=O)(=O)CCc2ccccc2)CC1
InChIInChI=1S/C18H22N4O3S/c23-18(17-15-19-8-9-20-17)21-10-4-11-22(13-12-21)26(24,25)14-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,15H,4,7,10-14H2
InChIKeyIYXOFXISLGBNSY-UHFFFAOYSA-N
XLogP1.20
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-phenylethylsulfonyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 110364647
[4-(benzenesulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone
CID 27509869
pyrazin-2-yl-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810480
methyl 4-(2-phenylethylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799069
[4-(3-phenylpropylsulfonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110364704
(4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone
CID 110798876
2,2-diphenyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108544412
5-(4-benzylsulfonylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684796
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-pyrazin-2-ylmethanone
CID 27563231
3H-benzimidazol-5-yl-[4-(2-phenylethylsulfonyl)piperazin-1-yl]methanone
CID 110347120
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
[(2S)-2-(2-phenylethyl)morpholin-4-yl]-pyrazin-2-ylmethanone
CID 95969181

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylethylsulfonyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [4-(2-phenylethylsulfonyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone (CID 110810537) is [4-(2-phenylethylsulfonyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [4-(2-phenylethylsulfonyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [4-(2-phenylethylsulfonyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone is O=C(c1cnccn1)N1CCCN(S(=O)(=O)CCc2ccccc2)CC1.
What is the InChIKey of [4-(2-phenylethylsulfonyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is IYXOFXISLGBNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c23-18(17-15-19-8-9-20-17)21-10-4-11-22(13-12-21)26(24,25)14-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,15H,4,7,10-14H2.
What are the key properties of [4-(2-phenylethylsulfonyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone?
[4-(2-phenylethylsulfonyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 374.47 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylethylsulfonyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 110810537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).