3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one

C27H37N3O4S — CID 55918908

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1ccc(N2CCCN(C(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1
InChIInChI=1S/C27H37N3O4S/c1-34-25-12-10-24(11-13-25)28-17-6-18-29(22-21-28)27(31)16-9-23-7-14-26(15-8-23)35(32,33)30-19-4-2-3-5-20-30/h7-8,10-15H,2-6,9,16-22H2,1H3
InChIKeyJBRZSFTWMFOYIR-UHFFFAOYSA-N
MW499.68 g/mol
LogP3.93
Rot. Bonds7

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one

3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 55918908) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID55918908
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1ccc(N2CCCN(C(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1
InChIInChI=1S/C27H37N3O4S/c1-34-25-12-10-24(11-13-25)28-17-6-18-29(22-21-28)27(31)16-9-23-7-14-26(15-8-23)35(32,33)30-19-4-2-3-5-20-30/h7-8,10-15H,2-6,9,16-22H2,1H3
InChIKeyJBRZSFTWMFOYIR-UHFFFAOYSA-N
XLogP3.93
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 53.93
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-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918401
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 26199822
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 4815524
1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 52741578
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
[4-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfonate
CID 145112938
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 27040811
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 29405730
ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate
CID 55345023
ethyl 4-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]piperazine-1-carboxylate
CID 17458579

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one (CID 55918908) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one is COc1ccc(N2CCCN(C(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is JBRZSFTWMFOYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-34-25-12-10-24(11-13-25)28-17-6-18-29(22-21-28)27(31)16-9-23-7-14-26(15-8-23)35(32,33)30-19-4-2-3-5-20-30/h7-8,10-15H,2-6,9,16-22H2,1H3.
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one?
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 499.68 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 55918908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).