(4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

C16H24N2O5S — CID 110809921

IUPAC(4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCOc1cc(C)c(C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1OC
InChIInChI=1S/C16H24N2O5S/c1-12-10-14(22-2)15(23-3)11-13(12)16(19)17-6-5-7-18(9-8-17)24(4,20)21/h10-11H,5-9H2,1-4H3
InChIKeyNNQIWLYXTMJTNN-UHFFFAOYSA-N
MW356.44 g/mol
LogP1.12
Rot. Bonds4

About (4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

(4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 110809921) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID110809921
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name(4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCOc1cc(C)c(C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1OC
InChIInChI=1S/C16H24N2O5S/c1-12-10-14(22-2)15(23-3)11-13(12)16(19)17-6-5-7-18(9-8-17)24(4,20)21/h10-11H,5-9H2,1-4H3
InChIKeyNNQIWLYXTMJTNN-UHFFFAOYSA-N
XLogP1.12
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxy-2-methyl-5-propan-2-ylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809887
1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805556
(4-methoxy-2,3,5-trimethylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809910
2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110809985
(2,5-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47122985
2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810009
[4-(4,5-dimethoxy-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110803086
(4-methylsulfonylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 1148012
4-(2-methoxy-5-methylbenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 110810350
[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 24667286
(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 61292135
1-[4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806238

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (CID 110809921) is (4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is COc1cc(C)c(C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is NNQIWLYXTMJTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-12-10-14(22-2)15(23-3)11-13(12)16(19)17-6-5-7-18(9-8-17)24(4,20)21/h10-11H,5-9H2,1-4H3.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
(4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 356.44 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 110809921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).