2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylsulfonylbutan-1-one

C12H25N3O4S — CID 107218220

IUPAC2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C12H25N3O4S/c1-20(18,19)10-3-11(13)12(17)15-5-2-4-14(6-7-15)8-9-16/h11,16H,2-10,13H2,1H3
InChIKeyFXIROTGCSRKYAK-UHFFFAOYSA-N
MW307.42 g/mol
LogP-1.73
Rot. Bonds6

About 2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylsulfonylbutan-1-one

2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylsulfonylbutan-1-one (PubChem CID 107218220) has the molecular formula C12H25N3O4S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylsulfonylbutan-1-one
PubChem CID107218220
Molecular FormulaC12H25N3O4S
Molecular Weight307.42 g/mol
Exact Mass307.16
IUPAC Name2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C12H25N3O4S/c1-20(18,19)10-3-11(13)12(17)15-5-2-4-14(6-7-15)8-9-16/h11,16H,2-10,13H2,1H3
InChIKeyFXIROTGCSRKYAK-UHFFFAOYSA-N
XLogP-1.73
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 5-1.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one
CID 107218240
(2S)-2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]hexan-1-one
CID 93339973
(2R)-2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104906961
4-(2-amino-4-methylsulfonylbutanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888795
2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one
CID 62369792
2-amino-4-methylsulfonyl-1-thiomorpholin-4-ylbutan-1-one
CID 43210676
2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
CID 103950960
2-amino-1-(4-methylpiperidin-1-yl)-4-methylsulfonylbutan-1-one
CID 24709913
2-amino-1-(4-butan-2-ylpiperazin-1-yl)-4-methylsulfonylbutan-1-one
CID 62777769
2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 114536852
2-amino-4-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 43516867
3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)propan-1-one
CID 103310175

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylsulfonylbutan-1-one?
The IUPAC name of 2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylsulfonylbutan-1-one (CID 107218220) is 2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylsulfonylbutan-1-one?
The canonical SMILES for 2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCC(N)C(=O)N1CCCN(CCO)CC1.
What is the InChIKey of 2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylsulfonylbutan-1-one?
The InChIKey is FXIROTGCSRKYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O4S/c1-20(18,19)10-3-11(13)12(17)15-5-2-4-14(6-7-15)8-9-16/h11,16H,2-10,13H2,1H3.
What are the key properties of 2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylsulfonylbutan-1-one?
2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylsulfonylbutan-1-one has a molecular weight of 307.42 g/mol, XLogP of -1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 107218220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).