(2R)-4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane

C17H27FN2O2S — CID 95563966

IUPAC(2R)-4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane
SMILESCCS(=O)(=O)N1CCCN(Cc2ccc(F)cc2)[C@H](C(C)C)C1
InChIInChI=1S/C17H27FN2O2S/c1-4-23(21,22)20-11-5-10-19(17(13-20)14(2)3)12-15-6-8-16(18)9-7-15/h6-9,14,17H,4-5,10-13H2,1-3H3/t17-/m0/s1
InChIKeyAUWUQXCFQYOALL-KRWDZBQOSA-N
MW342.48 g/mol
LogP2.71
Rot. Bonds5

About (2R)-4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane

(2R)-4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane (PubChem CID 95563966) has the molecular formula C17H27FN2O2S and a molecular weight of 342.48 g/mol. Its IUPAC name is (2R)-4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name(2R)-4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane
PubChem CID95563966
Molecular FormulaC17H27FN2O2S
Molecular Weight342.48 g/mol
Exact Mass342.18
IUPAC Name(2R)-4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane
SMILESCCS(=O)(=O)N1CCCN(Cc2ccc(F)cc2)[C@H](C(C)C)C1
InChIInChI=1S/C17H27FN2O2S/c1-4-23(21,22)20-11-5-10-19(17(13-20)14(2)3)12-15-6-8-16(18)9-7-15/h6-9,14,17H,4-5,10-13H2,1-3H3/t17-/m0/s1
InChIKeyAUWUQXCFQYOALL-KRWDZBQOSA-N
XLogP2.71
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione
CID 95551947
N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide
CID 95562741
2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone
CID 95463785
[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
CID 95509612
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 95476377
(2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane
CID 95550167
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 95549246
(2S)-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-4-[(3-propan-2-ylimidazol-4-yl)methyl]-1,4-diazepane
CID 95444840
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 56872303
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 56871767
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 95539314
1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95709171

Frequently Asked Questions

What is the IUPAC name of (2R)-4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane?
The IUPAC name of (2R)-4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane (CID 95563966) is (2R)-4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane.
What is the SMILES notation for (2R)-4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane?
The canonical SMILES for (2R)-4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane is CCS(=O)(=O)N1CCCN(Cc2ccc(F)cc2)[C@H](C(C)C)C1.
What is the InChIKey of (2R)-4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane?
The InChIKey is AUWUQXCFQYOALL-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H27FN2O2S/c1-4-23(21,22)20-11-5-10-19(17(13-20)14(2)3)12-15-6-8-16(18)9-7-15/h6-9,14,17H,4-5,10-13H2,1-3H3/t17-/m0/s1.
What are the key properties of (2R)-4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane?
(2R)-4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane has a molecular weight of 342.48 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 95563966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).