[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

C25H33N3O4S — CID 55918401

IUPAC[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1
InChIInChI=1S/C25H33N3O4S/c1-32-23-11-9-22(10-12-23)26-15-6-16-27(20-19-26)25(29)21-7-13-24(14-8-21)33(30,31)28-17-4-2-3-5-18-28/h7-14H,2-6,15-20H2,1H3
InChIKeyICYVHMCHZYHCLH-UHFFFAOYSA-N
MW471.62 g/mol
LogP3.61
Rot. Bonds5

About [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55918401) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
PubChem CID55918401
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1
InChIInChI=1S/C25H33N3O4S/c1-32-23-11-9-22(10-12-23)26-15-6-16-27(20-19-26)25(29)21-7-13-24(14-8-21)33(30,31)28-17-4-2-3-5-18-28/h7-14H,2-6,15-20H2,1H3
InChIKeyICYVHMCHZYHCLH-UHFFFAOYSA-N
XLogP3.61
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 55918908
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55956568
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 29405730
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 55918017
N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956569
N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956951
(4-pyridin-1-ium-4-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 9228522
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025
[4-(benzenesulfonyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110347167

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (CID 55918401) is [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is COc1ccc(N2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1.
What is the InChIKey of [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is ICYVHMCHZYHCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-32-23-11-9-22(10-12-23)26-15-6-16-27(20-19-26)25(29)21-7-13-24(14-8-21)33(30,31)28-17-4-2-3-5-18-28/h7-14H,2-6,15-20H2,1H3.
What are the key properties of [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 471.62 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55918401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).