3-cyclopropyl-1-(3-ethylsulfonylpropyl)-3,7-dimethyl-1,4-diazepane

C15H30N2O2S — CID 65096316

IUPAC3-cyclopropyl-1-(3-ethylsulfonylpropyl)-3,7-dimethyl-1,4-diazepane
SMILESCCS(=O)(=O)CCCN1CC(C)(C2CC2)NCCC1C
InChIInChI=1S/C15H30N2O2S/c1-4-20(18,19)11-5-10-17-12-15(3,14-6-7-14)16-9-8-13(17)2/h13-14,16H,4-12H2,1-3H3
InChIKeyNNUFMQOSAFCLJY-UHFFFAOYSA-N
MW302.48 g/mol
LogP1.66
Rot. Bonds6

About 3-cyclopropyl-1-(3-ethylsulfonylpropyl)-3,7-dimethyl-1,4-diazepane

3-cyclopropyl-1-(3-ethylsulfonylpropyl)-3,7-dimethyl-1,4-diazepane (PubChem CID 65096316) has the molecular formula C15H30N2O2S and a molecular weight of 302.48 g/mol. Its IUPAC name is 3-cyclopropyl-1-(3-ethylsulfonylpropyl)-3,7-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-1-(3-ethylsulfonylpropyl)-3,7-dimethyl-1,4-diazepane
PubChem CID65096316
Molecular FormulaC15H30N2O2S
Molecular Weight302.48 g/mol
Exact Mass302.20
IUPAC Name3-cyclopropyl-1-(3-ethylsulfonylpropyl)-3,7-dimethyl-1,4-diazepane
SMILESCCS(=O)(=O)CCCN1CC(C)(C2CC2)NCCC1C
InChIInChI=1S/C15H30N2O2S/c1-4-20(18,19)11-5-10-17-12-15(3,14-6-7-14)16-9-8-13(17)2/h13-14,16H,4-12H2,1-3H3
InChIKeyNNUFMQOSAFCLJY-UHFFFAOYSA-N
XLogP1.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(3-ethylsulfonylpropyl)-3,7-dimethyl-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-1-(3-ethylsulfonylpropyl)-3,7-dimethyl-1,4-diazepane (CID 65096316) is 3-cyclopropyl-1-(3-ethylsulfonylpropyl)-3,7-dimethyl-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-1-(3-ethylsulfonylpropyl)-3,7-dimethyl-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-1-(3-ethylsulfonylpropyl)-3,7-dimethyl-1,4-diazepane is CCS(=O)(=O)CCCN1CC(C)(C2CC2)NCCC1C.
What is the InChIKey of 3-cyclopropyl-1-(3-ethylsulfonylpropyl)-3,7-dimethyl-1,4-diazepane?
The InChIKey is NNUFMQOSAFCLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2S/c1-4-20(18,19)11-5-10-17-12-15(3,14-6-7-14)16-9-8-13(17)2/h13-14,16H,4-12H2,1-3H3.
What are the key properties of 3-cyclopropyl-1-(3-ethylsulfonylpropyl)-3,7-dimethyl-1,4-diazepane?
3-cyclopropyl-1-(3-ethylsulfonylpropyl)-3,7-dimethyl-1,4-diazepane has a molecular weight of 302.48 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(3-ethylsulfonylpropyl)-3,7-dimethyl-1,4-diazepane is sourced from PubChem (CID 65096316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).