1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane

C14H22N2O3S — CID 82252101

IUPAC1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCNC(C)CC1
InChIInChI=1S/C14H22N2O3S/c1-11-4-5-13(19-3)14(10-11)20(17,18)16-8-6-12(2)15-7-9-16/h4-5,10,12,15H,6-9H2,1-3H3
InChIKeyHGCNBZVROZGAOR-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.38
Rot. Bonds3

About 1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane

1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane (PubChem CID 82252101) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane
PubChem CID82252101
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCNC(C)CC1
InChIInChI=1S/C14H22N2O3S/c1-11-4-5-13(19-3)14(10-11)20(17,18)16-8-6-12(2)15-7-9-16/h4-5,10,12,15H,6-9H2,1-3H3
InChIKeyHGCNBZVROZGAOR-UHFFFAOYSA-N
XLogP1.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]pyridine
CID 99844527
5-methyl-1-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 82247239
1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine
CID 65449942
(3S,4R)-4-hydroxy-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135093155
4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-2,6-dione
CID 66085376
1-(2-methoxy-5-methylphenyl)sulfonyl-7-methyl-1,4-diazepane
CID 82252096
4-(2-methoxy-5-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2933021
[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 113005859
1-(2-ethoxy-5-methylphenyl)sulfonyl-4-methylpiperidine
CID 47000966
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 775526

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane (CID 82252101) is 1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane is COc1ccc(C)cc1S(=O)(=O)N1CCNC(C)CC1.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane?
The InChIKey is HGCNBZVROZGAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-11-4-5-13(19-3)14(10-11)20(17,18)16-8-6-12(2)15-7-9-16/h4-5,10,12,15H,6-9H2,1-3H3.
What are the key properties of 1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane?
1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane has a molecular weight of 298.41 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane is sourced from PubChem (CID 82252101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).