(4-methoxy-2-methyl-5-propan-2-ylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

C18H28N2O4S — CID 110809887

IUPAC(4-methoxy-2-methyl-5-propan-2-ylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCOc1cc(C)c(C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1C(C)C
InChIInChI=1S/C18H28N2O4S/c1-13(2)15-12-16(14(3)11-17(15)24-4)18(21)19-7-6-8-20(10-9-19)25(5,22)23/h11-13H,6-10H2,1-5H3
InChIKeyQSDBNYXMXREWKS-UHFFFAOYSA-N
MW368.50 g/mol
LogP2.23
Rot. Bonds4

About (4-methoxy-2-methyl-5-propan-2-ylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

(4-methoxy-2-methyl-5-propan-2-ylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 110809887) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is (4-methoxy-2-methyl-5-propan-2-ylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-methoxy-2-methyl-5-propan-2-ylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID110809887
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name(4-methoxy-2-methyl-5-propan-2-ylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCOc1cc(C)c(C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1C(C)C
InChIInChI=1S/C18H28N2O4S/c1-13(2)15-12-16(14(3)11-17(15)24-4)18(21)19-7-6-8-20(10-9-19)25(5,22)23/h11-13H,6-10H2,1-5H3
InChIKeyQSDBNYXMXREWKS-UHFFFAOYSA-N
XLogP2.23
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809921
1-[4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806238
ethyl 4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808989
(4-ethylpiperazin-1-yl)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methanone
CID 95970589
(4-methoxy-2,3,5-trimethylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809910
1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805556
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
1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110806864
methyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799101
(4-methylsulfonylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 1148012

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-methyl-5-propan-2-ylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (4-methoxy-2-methyl-5-propan-2-ylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (CID 110809887) is (4-methoxy-2-methyl-5-propan-2-ylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (4-methoxy-2-methyl-5-propan-2-ylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (4-methoxy-2-methyl-5-propan-2-ylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is COc1cc(C)c(C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1C(C)C.
What is the InChIKey of (4-methoxy-2-methyl-5-propan-2-ylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is QSDBNYXMXREWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-13(2)15-12-16(14(3)11-17(15)24-4)18(21)19-7-6-8-20(10-9-19)25(5,22)23/h11-13H,6-10H2,1-5H3.
What are the key properties of (4-methoxy-2-methyl-5-propan-2-ylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
(4-methoxy-2-methyl-5-propan-2-ylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 368.50 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-methyl-5-propan-2-ylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 110809887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).