3-tert-butyl-1-(2-tert-butylsulfonylethyl)-7-methyl-1,4-diazepane

C16H34N2O2S — CID 106733409

IUPAC3-tert-butyl-1-(2-tert-butylsulfonylethyl)-7-methyl-1,4-diazepane
SMILESCC1CCNC(C(C)(C)C)CN1CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C16H34N2O2S/c1-13-8-9-17-14(15(2,3)4)12-18(13)10-11-21(19,20)16(5,6)7/h13-14,17H,8-12H2,1-7H3
InChIKeyDBOIZVFFNHRCMC-UHFFFAOYSA-N
MW318.53 g/mol
LogP2.30
Rot. Bonds3

About 3-tert-butyl-1-(2-tert-butylsulfonylethyl)-7-methyl-1,4-diazepane

3-tert-butyl-1-(2-tert-butylsulfonylethyl)-7-methyl-1,4-diazepane (PubChem CID 106733409) has the molecular formula C16H34N2O2S and a molecular weight of 318.53 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-tert-butylsulfonylethyl)-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-1-(2-tert-butylsulfonylethyl)-7-methyl-1,4-diazepane
PubChem CID106733409
Molecular FormulaC16H34N2O2S
Molecular Weight318.53 g/mol
Exact Mass318.23
IUPAC Name3-tert-butyl-1-(2-tert-butylsulfonylethyl)-7-methyl-1,4-diazepane
SMILESCC1CCNC(C(C)(C)C)CN1CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C16H34N2O2S/c1-13-8-9-17-14(15(2,3)4)12-18(13)10-11-21(19,20)16(5,6)7/h13-14,17H,8-12H2,1-7H3
InChIKeyDBOIZVFFNHRCMC-UHFFFAOYSA-N
XLogP2.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.53
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-tert-butylsulfonylethyl)-7-methyl-1,4-diazepane?
The IUPAC name of 3-tert-butyl-1-(2-tert-butylsulfonylethyl)-7-methyl-1,4-diazepane (CID 106733409) is 3-tert-butyl-1-(2-tert-butylsulfonylethyl)-7-methyl-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-1-(2-tert-butylsulfonylethyl)-7-methyl-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-1-(2-tert-butylsulfonylethyl)-7-methyl-1,4-diazepane is CC1CCNC(C(C)(C)C)CN1CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-(2-tert-butylsulfonylethyl)-7-methyl-1,4-diazepane?
The InChIKey is DBOIZVFFNHRCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O2S/c1-13-8-9-17-14(15(2,3)4)12-18(13)10-11-21(19,20)16(5,6)7/h13-14,17H,8-12H2,1-7H3.
What are the key properties of 3-tert-butyl-1-(2-tert-butylsulfonylethyl)-7-methyl-1,4-diazepane?
3-tert-butyl-1-(2-tert-butylsulfonylethyl)-7-methyl-1,4-diazepane has a molecular weight of 318.53 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-tert-butylsulfonylethyl)-7-methyl-1,4-diazepane is sourced from PubChem (CID 106733409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).