1-methylsulfonyl-2-phenyl-1,4-diazepane

C12H18N2O2S — CID 82245286

IUPAC1-methylsulfonyl-2-phenyl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCNCC1c1ccccc1
InChIInChI=1S/C12H18N2O2S/c1-17(15,16)14-9-5-8-13-10-12(14)11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-10H2,1H3
InChIKeyHGZIYFDROLNXRS-UHFFFAOYSA-N
MW254.35 g/mol
LogP0.98
Rot. Bonds2

About 1-methylsulfonyl-2-phenyl-1,4-diazepane

1-methylsulfonyl-2-phenyl-1,4-diazepane (PubChem CID 82245286) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-methylsulfonyl-2-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-methylsulfonyl-2-phenyl-1,4-diazepane
PubChem CID82245286
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1-methylsulfonyl-2-phenyl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCNCC1c1ccccc1
InChIInChI=1S/C12H18N2O2S/c1-17(15,16)14-9-5-8-13-10-12(14)11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-10H2,1H3
InChIKeyHGZIYFDROLNXRS-UHFFFAOYSA-N
XLogP0.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N,N-dimethyl-2-phenylpiperazine-1-sulfonamide
CID 94994297
2-phenyl-1-propan-2-yl-1,4-diazepane
CID 82242017
2-phenyl-1-propyl-1,4-diazepane
CID 82242016
4-methyl-1-methylsulfonyl-2-phenylpiperazine;hydrochloride
CID 47013193
2-chloro-3-(1-methylsulfonylpiperazin-2-yl)naphthalene-1,4-dione
CID 175158849
1-methylsulfonyl-2-phenyl-5-propan-2-ylpiperazine
CID 82249420
1-cyclobutyl-2-phenylpiperazine
CID 64931514
2-(4-methylphenyl)-1-methylsulfonylpyrrolidine
CID 53003266
(2R)-2-benzyl-1-methylsulfonylpiperazine
CID 94990746
(2S)-2-(4-chlorophenyl)-1-methylsulfonylpyrrolidine
CID 51694759
(2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine
CID 51694768
(2R)-2-(2-fluorophenyl)-1-methylsulfonylpyrrolidine
CID 51694778

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-2-phenyl-1,4-diazepane?
The IUPAC name of 1-methylsulfonyl-2-phenyl-1,4-diazepane (CID 82245286) is 1-methylsulfonyl-2-phenyl-1,4-diazepane.
What is the SMILES notation for 1-methylsulfonyl-2-phenyl-1,4-diazepane?
The canonical SMILES for 1-methylsulfonyl-2-phenyl-1,4-diazepane is CS(=O)(=O)N1CCCNCC1c1ccccc1.
What is the InChIKey of 1-methylsulfonyl-2-phenyl-1,4-diazepane?
The InChIKey is HGZIYFDROLNXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-17(15,16)14-9-5-8-13-10-12(14)11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-10H2,1H3.
What are the key properties of 1-methylsulfonyl-2-phenyl-1,4-diazepane?
1-methylsulfonyl-2-phenyl-1,4-diazepane has a molecular weight of 254.35 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-2-phenyl-1,4-diazepane is sourced from PubChem (CID 82245286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).