3-phenyl-1-(2-propylsulfonylethyl)-1,4-diazepane

C16H26N2O2S — CID 106733330

IUPAC3-phenyl-1-(2-propylsulfonylethyl)-1,4-diazepane
SMILESCCCS(=O)(=O)CCN1CCCNC(c2ccccc2)C1
InChIInChI=1S/C16H26N2O2S/c1-2-12-21(19,20)13-11-18-10-6-9-17-16(14-18)15-7-4-3-5-8-15/h3-5,7-8,16-17H,2,6,9-14H2,1H3
InChIKeyTXVHARSFLRSXNU-UHFFFAOYSA-N
MW310.46 g/mol
LogP1.85
Rot. Bonds6

About 3-phenyl-1-(2-propylsulfonylethyl)-1,4-diazepane

3-phenyl-1-(2-propylsulfonylethyl)-1,4-diazepane (PubChem CID 106733330) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 3-phenyl-1-(2-propylsulfonylethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-phenyl-1-(2-propylsulfonylethyl)-1,4-diazepane
PubChem CID106733330
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name3-phenyl-1-(2-propylsulfonylethyl)-1,4-diazepane
SMILESCCCS(=O)(=O)CCN1CCCNC(c2ccccc2)C1
InChIInChI=1S/C16H26N2O2S/c1-2-12-21(19,20)13-11-18-10-6-9-17-16(14-18)15-7-4-3-5-8-15/h3-5,7-8,16-17H,2,6,9-14H2,1H3
InChIKeyTXVHARSFLRSXNU-UHFFFAOYSA-N
XLogP1.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylsulfonylethyl)-3-phenyl-1,4-diazepane
CID 64857272
2-methyl-5-phenyl-1-(2-propylsulfonylethyl)piperazine
CID 106733197
1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane
CID 64948938
1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane
CID 64944001
1-(cyclohexylmethyl)-3-phenyl-1,4-diazepane
CID 64857077
(3R)-1-methyl-3-phenyl-1,4-diazepane
CID 94983002
1-[2-(3-methylbutoxy)ethyl]-3-phenyl-1,4-diazepane
CID 64859236
1-(3-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 82242997
3-phenyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane
CID 64859407
3-[2-(3-phenyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
CID 106408941
1-[2-(1-methylimidazol-2-yl)ethyl]-3-phenyl-1,4-diazepane
CID 114532416
1-(2-ethylsulfanylethyl)-3-phenylpiperazine
CID 113474467

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(2-propylsulfonylethyl)-1,4-diazepane?
The IUPAC name of 3-phenyl-1-(2-propylsulfonylethyl)-1,4-diazepane (CID 106733330) is 3-phenyl-1-(2-propylsulfonylethyl)-1,4-diazepane.
What is the SMILES notation for 3-phenyl-1-(2-propylsulfonylethyl)-1,4-diazepane?
The canonical SMILES for 3-phenyl-1-(2-propylsulfonylethyl)-1,4-diazepane is CCCS(=O)(=O)CCN1CCCNC(c2ccccc2)C1.
What is the InChIKey of 3-phenyl-1-(2-propylsulfonylethyl)-1,4-diazepane?
The InChIKey is TXVHARSFLRSXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-2-12-21(19,20)13-11-18-10-6-9-17-16(14-18)15-7-4-3-5-8-15/h3-5,7-8,16-17H,2,6,9-14H2,1H3.
What are the key properties of 3-phenyl-1-(2-propylsulfonylethyl)-1,4-diazepane?
3-phenyl-1-(2-propylsulfonylethyl)-1,4-diazepane has a molecular weight of 310.46 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(2-propylsulfonylethyl)-1,4-diazepane is sourced from PubChem (CID 106733330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).