3-butan-2-yl-1-(2-methylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C16H26N2O2S — CID 79909631

IUPAC3-butan-2-yl-1-(2-methylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCC(C)C1CN(CCS(C)(=O)=O)c2ccccc2CN1
InChIInChI=1S/C16H26N2O2S/c1-4-13(2)15-12-18(9-10-21(3,19)20)16-8-6-5-7-14(16)11-17-15/h5-8,13,15,17H,4,9-12H2,1-3H3
InChIKeyZMMZQLBPBIYYHY-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.06
Rot. Bonds5

About 3-butan-2-yl-1-(2-methylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

3-butan-2-yl-1-(2-methylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 79909631) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 3-butan-2-yl-1-(2-methylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name3-butan-2-yl-1-(2-methylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID79909631
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name3-butan-2-yl-1-(2-methylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCC(C)C1CN(CCS(C)(=O)=O)c2ccccc2CN1
InChIInChI=1S/C16H26N2O2S/c1-4-13(2)15-12-18(9-10-21(3,19)20)16-8-6-5-7-14(16)11-17-15/h5-8,13,15,17H,4,9-12H2,1-3H3
InChIKeyZMMZQLBPBIYYHY-UHFFFAOYSA-N
XLogP2.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(2-methylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 3-butan-2-yl-1-(2-methylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 79909631) is 3-butan-2-yl-1-(2-methylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 3-butan-2-yl-1-(2-methylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 3-butan-2-yl-1-(2-methylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCC(C)C1CN(CCS(C)(=O)=O)c2ccccc2CN1.
What is the InChIKey of 3-butan-2-yl-1-(2-methylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is ZMMZQLBPBIYYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-4-13(2)15-12-18(9-10-21(3,19)20)16-8-6-5-7-14(16)11-17-15/h5-8,13,15,17H,4,9-12H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-(2-methylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
3-butan-2-yl-1-(2-methylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 310.46 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(2-methylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 79909631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).