1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepane

C16H26N2O2S — CID 2384257

IUPAC1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepane
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCCN(C)CC2)c1C
InChIInChI=1S/C16H26N2O2S/c1-12-11-13(2)15(4)16(14(12)3)21(19,20)18-8-6-7-17(5)9-10-18/h11H,6-10H2,1-5H3
InChIKeyCOEQDPOCRAOXBX-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.25
Rot. Bonds2

About 1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepane

1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepane (PubChem CID 2384257) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepane
PubChem CID2384257
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepane
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCCN(C)CC2)c1C
InChIInChI=1S/C16H26N2O2S/c1-12-11-13(2)15(4)16(14(12)3)21(19,20)18-8-6-7-17(5)9-10-18/h11H,6-10H2,1-5H3
InChIKeyCOEQDPOCRAOXBX-UHFFFAOYSA-N
XLogP2.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-4-[(2,3,5,6-tetramethylphenyl)sulfonyl]piperazine
CID 897460
1-(2,3,5,6-Tetramethylbenzenesulfonyl)piperazine
CID 2431957
N,2,3,5,6-pentamethyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 16245372
1-(2,5-Dimethylphenyl)sulfonyl-4-methyl-1,4-diazepane
CID 2101497
N,N,2,3,5,6-hexamethylbenzenesulfonamide
CID 6463325
1-(2,3,5,6-Tetramethylbenzenesulfonyl)piperazine hydrochloride
CID 42917349
1-(2,3,4-Trimethylbenzenesulfonyl)azepane
CID 801711
1-Methyl-4-(2,4,5-trimethylphenyl)sulfonylpiperazine
CID 802059
1-Methyl-4-(2,3,4-trimethylphenyl)sulfonylpiperazine
CID 802816
1-((2,3,5,6-Tetramethylphenyl)sulfonyl)pyrrolidine
CID 977143
3,5-Dimethyl-1-((2,3,5,6-tetramethylphenyl)sulfonyl)piperidine
CID 2930648
2-Methyl-1-(2,3,5,6-tetramethylbenzenesulfonyl)piperidine
CID 3828191

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepane (CID 2384257) is 1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepane is Cc1cc(C)c(C)c(S(=O)(=O)N2CCCN(C)CC2)c1C.
What is the InChIKey of 1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepane?
The InChIKey is COEQDPOCRAOXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-12-11-13(2)15(4)16(14(12)3)21(19,20)18-8-6-7-17(5)9-10-18/h11H,6-10H2,1-5H3.
What are the key properties of 1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepane?
1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepane has a molecular weight of 310.46 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 2384257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).