7-methyl-1-(3-methylsulfonylpropyl)-3-phenyl-1,4-diazepane

C16H26N2O2S — CID 64869984

IUPAC7-methyl-1-(3-methylsulfonylpropyl)-3-phenyl-1,4-diazepane
SMILESCC1CCNC(c2ccccc2)CN1CCCS(C)(=O)=O
InChIInChI=1S/C16H26N2O2S/c1-14-9-10-17-16(15-7-4-3-5-8-15)13-18(14)11-6-12-21(2,19)20/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3
InChIKeyWXAGJOTUSIODLG-UHFFFAOYSA-N
MW310.46 g/mol
LogP1.85
Rot. Bonds5

About 7-methyl-1-(3-methylsulfonylpropyl)-3-phenyl-1,4-diazepane

7-methyl-1-(3-methylsulfonylpropyl)-3-phenyl-1,4-diazepane (PubChem CID 64869984) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 7-methyl-1-(3-methylsulfonylpropyl)-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name7-methyl-1-(3-methylsulfonylpropyl)-3-phenyl-1,4-diazepane
PubChem CID64869984
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name7-methyl-1-(3-methylsulfonylpropyl)-3-phenyl-1,4-diazepane
SMILESCC1CCNC(c2ccccc2)CN1CCCS(C)(=O)=O
InChIInChI=1S/C16H26N2O2S/c1-14-9-10-17-16(15-7-4-3-5-8-15)13-18(14)11-6-12-21(2,19)20/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3
InChIKeyWXAGJOTUSIODLG-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-methyl-3-phenyl-1-propyl-1,4-diazepane
CID 64870768
3-tert-butyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane
CID 64870027
2-methyl-5-phenyl-1-(2-propylsulfonylethyl)piperazine
CID 106733197
1-(2-methylsulfonylethyl)-3-phenyl-1,4-diazepane
CID 64857272
1-(2-fluoroethyl)-2-methyl-5-phenylpiperazine
CID 80696742
2-methyl-1-pent-4-ynyl-5-phenylpiperazine
CID 114160139
1-[(4-bromothiophen-2-yl)methyl]-7-methyl-3-phenyl-1,4-diazepane
CID 64870571
5-cyclopropyl-2-methyl-1-(3-methylsulfonylpropyl)piperazine
CID 64862396
2-methyl-5-phenyl-1-(3,3,3-trifluoropropyl)piperazine
CID 64876492
1-butylsulfonyl-2-methyl-5-phenylpiperazine
CID 82251741
2-methyl-1-(3-methyl-2-propan-2-ylbutyl)-5-phenylpiperazine
CID 102908543
1-(2-ethoxyethyl)-2-methyl-5-phenylpiperazine
CID 64877643

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-(3-methylsulfonylpropyl)-3-phenyl-1,4-diazepane?
The IUPAC name of 7-methyl-1-(3-methylsulfonylpropyl)-3-phenyl-1,4-diazepane (CID 64869984) is 7-methyl-1-(3-methylsulfonylpropyl)-3-phenyl-1,4-diazepane.
What is the SMILES notation for 7-methyl-1-(3-methylsulfonylpropyl)-3-phenyl-1,4-diazepane?
The canonical SMILES for 7-methyl-1-(3-methylsulfonylpropyl)-3-phenyl-1,4-diazepane is CC1CCNC(c2ccccc2)CN1CCCS(C)(=O)=O.
What is the InChIKey of 7-methyl-1-(3-methylsulfonylpropyl)-3-phenyl-1,4-diazepane?
The InChIKey is WXAGJOTUSIODLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-14-9-10-17-16(15-7-4-3-5-8-15)13-18(14)11-6-12-21(2,19)20/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3.
What are the key properties of 7-methyl-1-(3-methylsulfonylpropyl)-3-phenyl-1,4-diazepane?
7-methyl-1-(3-methylsulfonylpropyl)-3-phenyl-1,4-diazepane has a molecular weight of 310.46 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-(3-methylsulfonylpropyl)-3-phenyl-1,4-diazepane is sourced from PubChem (CID 64869984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).