[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone

C22H28N2O4S — CID 112823143

IUPAC[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
SMILESCOc1c(C)cc(S(=O)(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)cc1C
InChIInChI=1S/C22H28N2O4S/c1-16-7-5-8-19(13-16)22(25)23-9-6-10-24(12-11-23)29(26,27)20-14-17(2)21(28-4)18(3)15-20/h5,7-8,13-15H,6,9-12H2,1-4H3
InChIKeyXAOIDKUNQUMDSK-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.16
Rot. Bonds4

About [4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone

[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone (PubChem CID 112823143) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is [4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
PubChem CID112823143
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
SMILESCOc1c(C)cc(S(=O)(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)cc1C
InChIInChI=1S/C22H28N2O4S/c1-16-7-5-8-19(13-16)22(25)23-9-6-10-24(12-11-23)29(26,27)20-14-17(2)21(28-4)18(3)15-20/h5,7-8,13-15H,6,9-12H2,1-4H3
InChIKeyXAOIDKUNQUMDSK-UHFFFAOYSA-N
XLogP3.16
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110798274
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone
CID 30808114
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110810509
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925108
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-methylphenyl)methanone
CID 26869057
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30796899
cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110799404
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 16797272
3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-(3-methylphenyl)benzenesulfonamide
CID 24979802
phenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799319

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone (CID 112823143) is [4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone is COc1c(C)cc(S(=O)(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)cc1C.
What is the InChIKey of [4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The InChIKey is XAOIDKUNQUMDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-16-7-5-8-19(13-16)22(25)23-9-6-10-24(12-11-23)29(26,27)20-14-17(2)21(28-4)18(3)15-20/h5,7-8,13-15H,6,9-12H2,1-4H3.
What are the key properties of [4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone has a molecular weight of 416.54 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 112823143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).