1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4-diazepane

C12H20N2O2S — CID 141232023

IUPAC1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4-diazepane
SMILESCC1(S(=O)(=O)N2CCCNCC2)C=CC=CC1
InChIInChI=1S/C12H20N2O2S/c1-12(6-3-2-4-7-12)17(15,16)14-10-5-8-13-9-11-14/h2-4,6,13H,5,7-11H2,1H3
InChIKeyYKXZCUXDPXGIDN-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.89
Rot. Bonds2

About 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4-diazepane

1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4-diazepane (PubChem CID 141232023) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4-diazepane
PubChem CID141232023
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4-diazepane
SMILESCC1(S(=O)(=O)N2CCCNCC2)C=CC=CC1
InChIInChI=1S/C12H20N2O2S/c1-12(6-3-2-4-7-12)17(15,16)14-10-5-8-13-9-11-14/h2-4,6,13H,5,7-11H2,1H3
InChIKeyYKXZCUXDPXGIDN-UHFFFAOYSA-N
XLogP0.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4-diazepane (CID 141232023) is 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4-diazepane is CC1(S(=O)(=O)N2CCCNCC2)C=CC=CC1.
What is the InChIKey of 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4-diazepane?
The InChIKey is YKXZCUXDPXGIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-12(6-3-2-4-7-12)17(15,16)14-10-5-8-13-9-11-14/h2-4,6,13H,5,7-11H2,1H3.
What are the key properties of 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4-diazepane?
1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4-diazepane has a molecular weight of 256.37 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 141232023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).