5-methyl-1-(4-methylphenyl)sulfonyl-1,4-diazepane

C13H20N2O2S — CID 82247239

IUPAC5-methyl-1-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCNC(C)CC2)cc1
InChIInChI=1S/C13H20N2O2S/c1-11-3-5-13(6-4-11)18(16,17)15-9-7-12(2)14-8-10-15/h3-6,12,14H,7-10H2,1-2H3
InChIKeyLJNDDBRPIMSEBS-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.37
Rot. Bonds2

About 5-methyl-1-(4-methylphenyl)sulfonyl-1,4-diazepane

5-methyl-1-(4-methylphenyl)sulfonyl-1,4-diazepane (PubChem CID 82247239) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 5-methyl-1-(4-methylphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name5-methyl-1-(4-methylphenyl)sulfonyl-1,4-diazepane
PubChem CID82247239
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name5-methyl-1-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCNC(C)CC2)cc1
InChIInChI=1S/C13H20N2O2S/c1-11-3-5-13(6-4-11)18(16,17)15-9-7-12(2)14-8-10-15/h3-6,12,14H,7-10H2,1-2H3
InChIKeyLJNDDBRPIMSEBS-UHFFFAOYSA-N
XLogP1.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane
CID 82252101
bis[4-(4-methylphenyl)sulfonylpiperazin-2-yl]methanone
CID 174594643
1-(4-methylphenyl)sulfonyl-4-(3-piperidin-4-ylpropyl)piperidine
CID 70037679
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 67348810
4-(3-methylpiperazin-1-yl)sulfonylbenzonitrile
CID 65449200
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
1-(4-methylphenyl)sulfonyl-4-prop-1-enylpiperidine
CID 134861906
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanesulfonamide
CID 17484951
trimethyl-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethenyl]silane
CID 102254531

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-methylphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 5-methyl-1-(4-methylphenyl)sulfonyl-1,4-diazepane (CID 82247239) is 5-methyl-1-(4-methylphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 5-methyl-1-(4-methylphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 5-methyl-1-(4-methylphenyl)sulfonyl-1,4-diazepane is Cc1ccc(S(=O)(=O)N2CCNC(C)CC2)cc1.
What is the InChIKey of 5-methyl-1-(4-methylphenyl)sulfonyl-1,4-diazepane?
The InChIKey is LJNDDBRPIMSEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-11-3-5-13(6-4-11)18(16,17)15-9-7-12(2)14-8-10-15/h3-6,12,14H,7-10H2,1-2H3.
What are the key properties of 5-methyl-1-(4-methylphenyl)sulfonyl-1,4-diazepane?
5-methyl-1-(4-methylphenyl)sulfonyl-1,4-diazepane has a molecular weight of 268.38 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-methylphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 82247239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).