1-(2,3,4-trimethylphenyl)sulfonylazepane

C15H23NO2S — CID 801711

IUPAC1-(2,3,4-trimethylphenyl)sulfonylazepane
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2)c(C)c1C
InChIInChI=1S/C15H23NO2S/c1-12-8-9-15(14(3)13(12)2)19(17,18)16-10-6-4-5-7-11-16/h8-9H,4-7,10-11H2,1-3H3
InChIKeyQLRICGGMACUYGS-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.18
Rot. Bonds2

About 1-(2,3,4-trimethylphenyl)sulfonylazepane

1-(2,3,4-trimethylphenyl)sulfonylazepane (PubChem CID 801711) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 1-(2,3,4-trimethylphenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(2,3,4-trimethylphenyl)sulfonylazepane
PubChem CID801711
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name1-(2,3,4-trimethylphenyl)sulfonylazepane
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2)c(C)c1C
InChIInChI=1S/C15H23NO2S/c1-12-8-9-15(14(3)13(12)2)19(17,18)16-10-6-4-5-7-11-16/h8-9H,4-7,10-11H2,1-3H3
InChIKeyQLRICGGMACUYGS-UHFFFAOYSA-N
XLogP3.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1H-3-Benzazepine,2,3,4,5-tetrahydro-3-[(4-methylphenyl)sulfonyl]-
CID 260976
N,N-dimethyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7-sulfonamide
CID 44573156
4-Methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine
CID 801435
N,N-diethyl-3,4-dimethylbenzenesulfonamide
CID 883188
N-propyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7-sulfonamide
CID 44573216
N-(cyclopropylmethyl)-N-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7-sulfonamide
CID 44573220
1-Methyl-4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepane
CID 2384257
1-((4-Isopropylphenyl)sulfonyl)piperidine
CID 767405
1-((4-Methylphenyl)sulfonyl)azepane
CID 247211
N,N-Diethyl-2,4,6-trimethylbenzenesulfonamide
CID 669055
4-phenyl-1-(2,4,6-trimethylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 24979868
1-Naphthalen-2-ylsulfonylazepane
CID 2791622

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-trimethylphenyl)sulfonylazepane?
The IUPAC name of 1-(2,3,4-trimethylphenyl)sulfonylazepane (CID 801711) is 1-(2,3,4-trimethylphenyl)sulfonylazepane.
What is the SMILES notation for 1-(2,3,4-trimethylphenyl)sulfonylazepane?
The canonical SMILES for 1-(2,3,4-trimethylphenyl)sulfonylazepane is Cc1ccc(S(=O)(=O)N2CCCCCC2)c(C)c1C.
What is the InChIKey of 1-(2,3,4-trimethylphenyl)sulfonylazepane?
The InChIKey is QLRICGGMACUYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-12-8-9-15(14(3)13(12)2)19(17,18)16-10-6-4-5-7-11-16/h8-9H,4-7,10-11H2,1-3H3.
What are the key properties of 1-(2,3,4-trimethylphenyl)sulfonylazepane?
1-(2,3,4-trimethylphenyl)sulfonylazepane has a molecular weight of 281.42 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-trimethylphenyl)sulfonylazepane is sourced from PubChem (CID 801711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).