1-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane

C12H20N2O2S2 — CID 53016578

IUPAC1-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane
SMILESCc1ccc(CN2CCCN(S(C)(=O)=O)CC2)s1
InChIInChI=1S/C12H20N2O2S2/c1-11-4-5-12(17-11)10-13-6-3-7-14(9-8-13)18(2,15)16/h4-5H,3,6-10H2,1-2H3
InChIKeyALJQSJCCQRZZIJ-UHFFFAOYSA-N
MW288.44 g/mol
LogP1.52
Rot. Bonds3

About 1-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane

1-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane (PubChem CID 53016578) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane
PubChem CID53016578
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Name1-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane
SMILESCc1ccc(CN2CCCN(S(C)(=O)=O)CC2)s1
InChIInChI=1S/C12H20N2O2S2/c1-11-4-5-12(17-11)10-13-6-3-7-14(9-8-13)18(2,15)16/h4-5H,3,6-10H2,1-2H3
InChIKeyALJQSJCCQRZZIJ-UHFFFAOYSA-N
XLogP1.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane (CID 53016578) is 1-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane is Cc1ccc(CN2CCCN(S(C)(=O)=O)CC2)s1.
What is the InChIKey of 1-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane?
The InChIKey is ALJQSJCCQRZZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-11-4-5-12(17-11)10-13-6-3-7-14(9-8-13)18(2,15)16/h4-5H,3,6-10H2,1-2H3.
What are the key properties of 1-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane?
1-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane has a molecular weight of 288.44 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 53016578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).