[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone

C25H26N2O4S — CID 17491479

IUPAC[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(Oc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C25H26N2O4S/c1-20-8-14-24(15-9-20)32(29,30)27-17-5-16-26(18-19-27)25(28)21-10-12-23(13-11-21)31-22-6-3-2-4-7-22/h2-4,6-15H,5,16-19H2,1H3
InChIKeyQGIYKNFZOCYQQZ-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.32
Rot. Bonds5

About [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone

[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone (PubChem CID 17491479) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone
PubChem CID17491479
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(Oc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C25H26N2O4S/c1-20-8-14-24(15-9-20)32(29,30)27-17-5-16-26(18-19-27)25(28)21-10-12-23(13-11-21)31-22-6-3-2-4-7-22/h2-4,6-15H,5,16-19H2,1H3
InChIKeyQGIYKNFZOCYQQZ-UHFFFAOYSA-N
XLogP4.32
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 26868880
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 1147933
(4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 33050314
[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615147
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 27508693
(4-methylsulfonylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 24517801
1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 39980027
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9495959
2H-chromen-3-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 33183639
ethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808983
1-(4-phenoxyphenyl)sulfonylpiperidine
CID 779936

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone?
The IUPAC name of [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone (CID 17491479) is [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone.
What is the SMILES notation for [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone?
The canonical SMILES for [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(Oc4ccccc4)cc3)CC2)cc1.
What is the InChIKey of [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone?
The InChIKey is QGIYKNFZOCYQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-20-8-14-24(15-9-20)32(29,30)27-17-5-16-26(18-19-27)25(28)21-10-12-23(13-11-21)31-22-6-3-2-4-7-22/h2-4,6-15H,5,16-19H2,1H3.
What are the key properties of [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone?
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone has a molecular weight of 450.56 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone is sourced from PubChem (CID 17491479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).